Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/cp3d_ndu_avg_feats_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/cp3d_ndu_avg_feats_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv',
 'dataset_type': 'classification',
 'depth': 3,
 'device': device(type='cuda', index=1),
 'dropout': 0.1,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': False,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_avg/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1000,
 'ffn_num_layers': 1,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1000,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/cp3d_ndu_avg_feats_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_avg/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_avg/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1000, bias=False)
        (W_h): Linear(in_features=1000, out_features=1000, bias=False)
        (W_o): Linear(in_features=1133, out_features=1000, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,282,301
Moving model to cuda
Epoch 0
Validation prc-auc = 0.074931
Epoch 1
Validation prc-auc = 0.076684
Epoch 2
Validation prc-auc = 0.076763
Epoch 3
Validation prc-auc = 0.080300
Epoch 4
Loss = 7.4746e-01, PNorm = 48.2181, GNorm = 2.6685, lr_0 = 6.5000e-04
Validation prc-auc = 0.089540
Epoch 5
Validation prc-auc = 0.105324
Epoch 6
Validation prc-auc = 0.116650
Epoch 7
Validation prc-auc = 0.128263
Epoch 8
Validation prc-auc = 0.130846
Epoch 9
Loss = 5.9896e-01, PNorm = 48.3802, GNorm = 2.8741, lr_0 = 9.9743e-04
Validation prc-auc = 0.165931
Epoch 10
Validation prc-auc = 0.250306
Epoch 11
Validation prc-auc = 0.203681
Epoch 12
Validation prc-auc = 0.208236
Epoch 13
Validation prc-auc = 0.245105
Epoch 14
Loss = 6.0289e-01, PNorm = 48.5725, GNorm = 6.6844, lr_0 = 9.8890e-04
Validation prc-auc = 0.269517
Epoch 15
Validation prc-auc = 0.290362
Epoch 16
Validation prc-auc = 0.356703
Epoch 17
Validation prc-auc = 0.475361
Epoch 18
Validation prc-auc = 0.440776
Epoch 19
Loss = 5.2785e-01, PNorm = 48.7907, GNorm = 3.2592, lr_0 = 9.8045e-04
Validation prc-auc = 0.438303
Epoch 20
Validation prc-auc = 0.442052
Epoch 21
Validation prc-auc = 0.441580
Epoch 22
Validation prc-auc = 0.440472
Epoch 23
Validation prc-auc = 0.441353
Epoch 24
Loss = 4.1453e-01, PNorm = 49.0401, GNorm = 0.8732, lr_0 = 9.7207e-04
Validation prc-auc = 0.438727
Epoch 25
Validation prc-auc = 0.468136
Epoch 26
Validation prc-auc = 0.461788
Epoch 27
Validation prc-auc = 0.436541
Epoch 28
Validation prc-auc = 0.483653
Epoch 29
Loss = 5.2708e-01, PNorm = 49.3117, GNorm = 8.2521, lr_0 = 9.6376e-04
Validation prc-auc = 0.478088
Epoch 30
Validation prc-auc = 0.436465
Epoch 31
Validation prc-auc = 0.478997
Epoch 32
Validation prc-auc = 0.497088
Epoch 33
Validation prc-auc = 0.484199
Epoch 34
Loss = 3.8950e-01, PNorm = 49.6079, GNorm = 3.6669, lr_0 = 9.5552e-04
Validation prc-auc = 0.448583
Epoch 35
Validation prc-auc = 0.444093
Epoch 36
Validation prc-auc = 0.445640
Epoch 37
Validation prc-auc = 0.445943
Epoch 38
Validation prc-auc = 0.490393
Epoch 39
Loss = 3.4294e-01, PNorm = 49.9130, GNorm = 1.2241, lr_0 = 9.4735e-04
Validation prc-auc = 0.502462
Epoch 40
Validation prc-auc = 0.488631
Epoch 41
Validation prc-auc = 0.480574
Epoch 42
Validation prc-auc = 0.398886
Epoch 43
Validation prc-auc = 0.349383
Epoch 44
Loss = 2.9982e-01, PNorm = 50.1966, GNorm = 1.4663, lr_0 = 9.3925e-04
Validation prc-auc = 0.344970
Epoch 45
Validation prc-auc = 0.456692
Epoch 46
Validation prc-auc = 0.460951
Epoch 47
Validation prc-auc = 0.494028
Epoch 48
Validation prc-auc = 0.468899
Epoch 49
Loss = 2.4365e-01, PNorm = 50.5228, GNorm = 1.8070, lr_0 = 9.3122e-04
Validation prc-auc = 0.468311
Epoch 50
Validation prc-auc = 0.490027
Epoch 51
Validation prc-auc = 0.421904
Epoch 52
Validation prc-auc = 0.458749
Epoch 53
Validation prc-auc = 0.473384
Epoch 54
Loss = 3.1923e-01, PNorm = 50.8569, GNorm = 3.8565, lr_0 = 9.2326e-04
Validation prc-auc = 0.472284
Epoch 55
Validation prc-auc = 0.455378
Epoch 56
Validation prc-auc = 0.480446
Epoch 57
Validation prc-auc = 0.467097
Epoch 58
Validation prc-auc = 0.457186
Epoch 59
Loss = 2.3438e-01, PNorm = 51.2091, GNorm = 0.9363, lr_0 = 9.1537e-04
Validation prc-auc = 0.461158
Epoch 60
Validation prc-auc = 0.460741
Epoch 61
Validation prc-auc = 0.456620
Epoch 62
Validation prc-auc = 0.454082
Epoch 63
Validation prc-auc = 0.455276
Epoch 64
Loss = 1.6312e-01, PNorm = 51.5508, GNorm = 0.9334, lr_0 = 9.0754e-04
Validation prc-auc = 0.457898
Epoch 65
Validation prc-auc = 0.445016
Epoch 66
Validation prc-auc = 0.456882
Epoch 67
Validation prc-auc = 0.464574
Epoch 68
Validation prc-auc = 0.449729
Epoch 69
Loss = 1.7171e-01, PNorm = 51.8717, GNorm = 2.3596, lr_0 = 8.9978e-04
Validation prc-auc = 0.445994
Epoch 70
Validation prc-auc = 0.426083
Epoch 71
Validation prc-auc = 0.420223
Epoch 72
Validation prc-auc = 0.418232
Epoch 73
Validation prc-auc = 0.413281
Epoch 74
Loss = 1.0949e-01, PNorm = 52.1885, GNorm = 0.8174, lr_0 = 8.9209e-04
Validation prc-auc = 0.394905
Epoch 75
Validation prc-auc = 0.394026
Epoch 76
Validation prc-auc = 0.406733
Epoch 77
Validation prc-auc = 0.426723
Epoch 78
Validation prc-auc = 0.417987
Epoch 79
Loss = 1.4653e-01, PNorm = 52.4634, GNorm = 1.6856, lr_0 = 8.8447e-04
Validation prc-auc = 0.405111
Epoch 80
Validation prc-auc = 0.425207
Epoch 81
Validation prc-auc = 0.412106
Epoch 82
Validation prc-auc = 0.418501
Epoch 83
Validation prc-auc = 0.443846
Epoch 84
Loss = 1.2631e-01, PNorm = 52.7315, GNorm = 1.7622, lr_0 = 8.7691e-04
Validation prc-auc = 0.458409
Epoch 85
Validation prc-auc = 0.458462
Epoch 86
Validation prc-auc = 0.456529
Epoch 87
Validation prc-auc = 0.449983
Epoch 88
Validation prc-auc = 0.445569
Epoch 89
Loss = 1.3107e-01, PNorm = 52.9888, GNorm = 0.7098, lr_0 = 8.6941e-04
Validation prc-auc = 0.438507
Epoch 90
Validation prc-auc = 0.450192
Epoch 91
Validation prc-auc = 0.442048
Epoch 92
Validation prc-auc = 0.431368
Epoch 93
Validation prc-auc = 0.420372
Epoch 94
Loss = 1.6790e-01, PNorm = 53.2090, GNorm = 4.0816, lr_0 = 8.6198e-04
Validation prc-auc = 0.430206
Epoch 95
Validation prc-auc = 0.436687
Epoch 96
Validation prc-auc = 0.424730
Epoch 97
Validation prc-auc = 0.416369
Epoch 98
Validation prc-auc = 0.405201
Epoch 99
Loss = 1.6857e-01, PNorm = 53.3958, GNorm = 2.4432, lr_0 = 8.5461e-04
Validation prc-auc = 0.413300
Epoch 100
Validation prc-auc = 0.429653
Epoch 101
Validation prc-auc = 0.431090
Epoch 102
Validation prc-auc = 0.434176
Epoch 103
Validation prc-auc = 0.449610
Epoch 104
Loss = 7.5574e-02, PNorm = 53.6148, GNorm = 0.4918, lr_0 = 8.4730e-04
Validation prc-auc = 0.447938
Epoch 105
Validation prc-auc = 0.418766
Epoch 106
Validation prc-auc = 0.414579
Epoch 107
Validation prc-auc = 0.420323
Epoch 108
Validation prc-auc = 0.420947
Epoch 109
Loss = 1.1293e-01, PNorm = 53.7977, GNorm = 2.9341, lr_0 = 8.4006e-04
Validation prc-auc = 0.424670
Epoch 110
Validation prc-auc = 0.414610
Epoch 111
Validation prc-auc = 0.386943
Epoch 112
Validation prc-auc = 0.367142
Epoch 113
Validation prc-auc = 0.377404
Epoch 114
Loss = 1.4405e-01, PNorm = 53.9779, GNorm = 2.6638, lr_0 = 8.3288e-04
Validation prc-auc = 0.384174
Epoch 115
Validation prc-auc = 0.410590
Epoch 116
Validation prc-auc = 0.411357
Epoch 117
Validation prc-auc = 0.429940
Epoch 118
Validation prc-auc = 0.439849
Epoch 119
Loss = 8.2489e-02, PNorm = 54.1531, GNorm = 1.9578, lr_0 = 8.2576e-04
Validation prc-auc = 0.425063
Epoch 120
Validation prc-auc = 0.389920
Epoch 121
Validation prc-auc = 0.395970
Epoch 122
Validation prc-auc = 0.416932
Epoch 123
Validation prc-auc = 0.411076
Epoch 124
Loss = 1.1055e-01, PNorm = 54.3249, GNorm = 0.8530, lr_0 = 8.1870e-04
Validation prc-auc = 0.392012
Epoch 125
Validation prc-auc = 0.352836
Epoch 126
Validation prc-auc = 0.355784
Epoch 127
Validation prc-auc = 0.348317
Epoch 128
Validation prc-auc = 0.349515
Epoch 129
Loss = 5.0288e-02, PNorm = 54.4628, GNorm = 0.5527, lr_0 = 8.1170e-04
Validation prc-auc = 0.375450
Epoch 130
Validation prc-auc = 0.368445
Epoch 131
Validation prc-auc = 0.370077
Epoch 132
Validation prc-auc = 0.419975
Epoch 133
Validation prc-auc = 0.421022
Epoch 134
Loss = 5.5467e-02, PNorm = 54.5999, GNorm = 1.5016, lr_0 = 8.0476e-04
Validation prc-auc = 0.418970
Epoch 135
Validation prc-auc = 0.411440
Epoch 136
Validation prc-auc = 0.360607
Epoch 137
Validation prc-auc = 0.305739
Epoch 138
Validation prc-auc = 0.414830
Epoch 139
Loss = 5.3715e-02, PNorm = 54.7360, GNorm = 1.3784, lr_0 = 7.9788e-04
Validation prc-auc = 0.389878
Epoch 140
Validation prc-auc = 0.414607
Epoch 141
Validation prc-auc = 0.437767
Epoch 142
Validation prc-auc = 0.413606
Epoch 143
Validation prc-auc = 0.396597
Epoch 144
Loss = 3.2114e-02, PNorm = 54.8942, GNorm = 0.9947, lr_0 = 7.9106e-04
Validation prc-auc = 0.364482
Epoch 145
Validation prc-auc = 0.366043
Epoch 146
Validation prc-auc = 0.372379
Epoch 147
Validation prc-auc = 0.375858
Epoch 148
Validation prc-auc = 0.381134
Epoch 149
Loss = 3.1807e-02, PNorm = 55.0253, GNorm = 0.6325, lr_0 = 7.8430e-04
Validation prc-auc = 0.385877
Epoch 150
Validation prc-auc = 0.417189
Epoch 151
Validation prc-auc = 0.410998
Epoch 152
Validation prc-auc = 0.419676
Epoch 153
Validation prc-auc = 0.416125
Epoch 154
Loss = 6.4954e-02, PNorm = 55.1449, GNorm = 2.5768, lr_0 = 7.7759e-04
Validation prc-auc = 0.392518
Epoch 155
Validation prc-auc = 0.381551
Epoch 156
Validation prc-auc = 0.345138
Epoch 157
Validation prc-auc = 0.353652
Epoch 158
Validation prc-auc = 0.379545
Epoch 159
Loss = 1.1425e-01, PNorm = 55.2918, GNorm = 3.0932, lr_0 = 7.7095e-04
Validation prc-auc = 0.389063
Epoch 160
Validation prc-auc = 0.417908
Epoch 161
Validation prc-auc = 0.405711
Epoch 162
Validation prc-auc = 0.388820
Epoch 163
Validation prc-auc = 0.400966
Epoch 164
Loss = 1.1168e-01, PNorm = 55.4874, GNorm = 3.7725, lr_0 = 7.6436e-04
Validation prc-auc = 0.429063
Epoch 165
Validation prc-auc = 0.438448
Epoch 166
Validation prc-auc = 0.438097
Epoch 167
Validation prc-auc = 0.427399
Epoch 168
Validation prc-auc = 0.400763
Epoch 169
Loss = 5.5858e-02, PNorm = 55.6695, GNorm = 1.2984, lr_0 = 7.5782e-04
Validation prc-auc = 0.392469
Epoch 170
Validation prc-auc = 0.389844
Epoch 171
Validation prc-auc = 0.382593
Epoch 172
Validation prc-auc = 0.406670
Epoch 173
Validation prc-auc = 0.407311
Epoch 174
Loss = 7.7396e-02, PNorm = 55.8307, GNorm = 1.0056, lr_0 = 7.5134e-04
Validation prc-auc = 0.359157
Epoch 175
Validation prc-auc = 0.351426
Epoch 176
Validation prc-auc = 0.389566
Epoch 177
Validation prc-auc = 0.439112
Epoch 178
Validation prc-auc = 0.442034
Epoch 179
Loss = 3.3510e-02, PNorm = 55.9526, GNorm = 2.0562, lr_0 = 7.4492e-04
Validation prc-auc = 0.441906
Epoch 180
Validation prc-auc = 0.413272
Epoch 181
Validation prc-auc = 0.404007
Epoch 182
Validation prc-auc = 0.420817
Epoch 183
Validation prc-auc = 0.418444
Epoch 184
Loss = 1.4516e-02, PNorm = 56.0648, GNorm = 0.1788, lr_0 = 7.3855e-04
Validation prc-auc = 0.398588
Epoch 185
Validation prc-auc = 0.397090
Epoch 186
Validation prc-auc = 0.386862
Epoch 187
Validation prc-auc = 0.379634
Epoch 188
Validation prc-auc = 0.378680
Epoch 189
Loss = 2.5039e-02, PNorm = 56.1539, GNorm = 1.1094, lr_0 = 7.3224e-04
Validation prc-auc = 0.382485
Epoch 190
Validation prc-auc = 0.379487
Epoch 191
Validation prc-auc = 0.369114
Epoch 192
Validation prc-auc = 0.386313
Epoch 193
Validation prc-auc = 0.383771
Epoch 194
Loss = 7.7357e-02, PNorm = 56.2505, GNorm = 1.0833, lr_0 = 7.2598e-04
Validation prc-auc = 0.346401
Epoch 195
Validation prc-auc = 0.392656
Epoch 196
Validation prc-auc = 0.403198
Epoch 197
Validation prc-auc = 0.412750
Epoch 198
Validation prc-auc = 0.417719
Epoch 199
Loss = 4.1908e-02, PNorm = 56.3515, GNorm = 0.8017, lr_0 = 7.1977e-04
Validation prc-auc = 0.418226
Epoch 200
Validation prc-auc = 0.390004
Epoch 201
Validation prc-auc = 0.386514
Epoch 202
Validation prc-auc = 0.354446
Epoch 203
Validation prc-auc = 0.357031
Epoch 204
Loss = 3.1322e-02, PNorm = 56.4570, GNorm = 1.3806, lr_0 = 7.1362e-04
Validation prc-auc = 0.358370
Epoch 205
Validation prc-auc = 0.356867
Epoch 206
Validation prc-auc = 0.376180
Epoch 207
Validation prc-auc = 0.387632
Epoch 208
Validation prc-auc = 0.419669
Epoch 209
Loss = 5.5380e-02, PNorm = 56.5573, GNorm = 1.2922, lr_0 = 7.0752e-04
Validation prc-auc = 0.421122
Epoch 210
Validation prc-auc = 0.406206
Epoch 211
Validation prc-auc = 0.408021
Epoch 212
Validation prc-auc = 0.371466
Epoch 213
Validation prc-auc = 0.375055
Epoch 214
Loss = 2.3458e-02, PNorm = 56.6567, GNorm = 0.3797, lr_0 = 7.0147e-04
Validation prc-auc = 0.364248
Epoch 215
Validation prc-auc = 0.366621
Epoch 216
Validation prc-auc = 0.375957
Epoch 217
Validation prc-auc = 0.391794
Epoch 218
Validation prc-auc = 0.392946
Epoch 219
Loss = 1.0198e-02, PNorm = 56.7541, GNorm = 0.2185, lr_0 = 6.9548e-04
Validation prc-auc = 0.402033
Epoch 220
Validation prc-auc = 0.357997
Epoch 221
Validation prc-auc = 0.357733
Epoch 222
Validation prc-auc = 0.329476
Epoch 223
Validation prc-auc = 0.295978
Epoch 224
Loss = 3.8848e-02, PNorm = 56.8309, GNorm = 0.6113, lr_0 = 6.8953e-04
Validation prc-auc = 0.240246
Epoch 225
Validation prc-auc = 0.320435
Epoch 226
Validation prc-auc = 0.372824
Epoch 227
Validation prc-auc = 0.374647
Epoch 228
Validation prc-auc = 0.389680
Epoch 229
Loss = 3.0548e-02, PNorm = 56.9169, GNorm = 1.0893, lr_0 = 6.8364e-04
Validation prc-auc = 0.389173
Epoch 230
Validation prc-auc = 0.373783
Epoch 231
Validation prc-auc = 0.366806
Epoch 232
Validation prc-auc = 0.362090
Epoch 233
Validation prc-auc = 0.380652
Epoch 234
Loss = 1.1774e-02, PNorm = 56.9939, GNorm = 0.2932, lr_0 = 6.7779e-04
Validation prc-auc = 0.398632
Epoch 235
Validation prc-auc = 0.384271
Epoch 236
Validation prc-auc = 0.380012
Epoch 237
Validation prc-auc = 0.381518
Epoch 238
Validation prc-auc = 0.385888
Epoch 239
Loss = 2.5234e-02, PNorm = 57.0682, GNorm = 0.2752, lr_0 = 6.7200e-04
Validation prc-auc = 0.412415
Epoch 240
Validation prc-auc = 0.412149
Epoch 241
Validation prc-auc = 0.404835
Epoch 242
Validation prc-auc = 0.405539
Epoch 243
Validation prc-auc = 0.405084
Epoch 244
Loss = 4.9331e-02, PNorm = 57.1416, GNorm = 0.1778, lr_0 = 6.6625e-04
Validation prc-auc = 0.375608
Epoch 245
Validation prc-auc = 0.354954
Epoch 246
Validation prc-auc = 0.373633
Epoch 247
Validation prc-auc = 0.384558
Epoch 248
Validation prc-auc = 0.384079
Epoch 249
Loss = 4.1757e-02, PNorm = 57.2428, GNorm = 1.3535, lr_0 = 6.6056e-04
Validation prc-auc = 0.359547
Epoch 250
Validation prc-auc = 0.336288
Epoch 251
Validation prc-auc = 0.355691
Epoch 252
Validation prc-auc = 0.389161
Epoch 253
Validation prc-auc = 0.346429
Epoch 254
Loss = 6.4430e-02, PNorm = 57.3575, GNorm = 3.0355, lr_0 = 6.5491e-04
Validation prc-auc = 0.316885
Epoch 255
Validation prc-auc = 0.288833
Epoch 256
Validation prc-auc = 0.244104
Epoch 257
Validation prc-auc = 0.297302
Epoch 258
Validation prc-auc = 0.310197
Epoch 259
Loss = 7.7718e-02, PNorm = 57.5225, GNorm = 0.1571, lr_0 = 6.4931e-04
Validation prc-auc = 0.342995
Epoch 260
Validation prc-auc = 0.388666
Epoch 261
Validation prc-auc = 0.420039
Epoch 262
Validation prc-auc = 0.413132
Epoch 263
Validation prc-auc = 0.412025
Epoch 264
Loss = 6.6108e-02, PNorm = 57.6692, GNorm = 1.5143, lr_0 = 6.4376e-04
Validation prc-auc = 0.414546
Epoch 265
Validation prc-auc = 0.403303
Epoch 266
Validation prc-auc = 0.390409
Epoch 267
Validation prc-auc = 0.396975
Epoch 268
Validation prc-auc = 0.391063
Epoch 269
Loss = 1.8200e-02, PNorm = 57.7968, GNorm = 0.6674, lr_0 = 6.3826e-04
Validation prc-auc = 0.386575
Epoch 270
Validation prc-auc = 0.372919
Epoch 271
Validation prc-auc = 0.375163
Epoch 272
Validation prc-auc = 0.373265
Epoch 273
Validation prc-auc = 0.380756
Epoch 274
Loss = 2.3942e-02, PNorm = 57.8884, GNorm = 1.2459, lr_0 = 6.3280e-04
Validation prc-auc = 0.381727
Epoch 275
Validation prc-auc = 0.379462
Epoch 276
Validation prc-auc = 0.372492
Epoch 277
Validation prc-auc = 0.371489
Epoch 278
Validation prc-auc = 0.385323
Epoch 279
Loss = 2.4276e-02, PNorm = 57.9625, GNorm = 0.5026, lr_0 = 6.2739e-04
Validation prc-auc = 0.400618
Epoch 280
Validation prc-auc = 0.392728
Epoch 281
Validation prc-auc = 0.389654
Epoch 282
Validation prc-auc = 0.392289
Epoch 283
Validation prc-auc = 0.411881
Epoch 284
Loss = 1.4781e-02, PNorm = 58.0350, GNorm = 0.4558, lr_0 = 6.2203e-04
Validation prc-auc = 0.422606
Epoch 285
Validation prc-auc = 0.423850
Epoch 286
Validation prc-auc = 0.406627
Epoch 287
Validation prc-auc = 0.389873
Epoch 288
Validation prc-auc = 0.385622
Epoch 289
Loss = 1.9922e-02, PNorm = 58.1121, GNorm = 0.6981, lr_0 = 6.1671e-04
Validation prc-auc = 0.383435
Epoch 290
Validation prc-auc = 0.375727
Epoch 291
Validation prc-auc = 0.368060
Epoch 292
Validation prc-auc = 0.364546
Epoch 293
Validation prc-auc = 0.371132
Epoch 294
Loss = 1.7042e-02, PNorm = 58.1810, GNorm = 0.4377, lr_0 = 6.1144e-04
Validation prc-auc = 0.372513
Epoch 295
Validation prc-auc = 0.373564
Epoch 296
Validation prc-auc = 0.355664
Epoch 297
Validation prc-auc = 0.356417
Epoch 298
Validation prc-auc = 0.362917
Epoch 299
Loss = 2.1562e-02, PNorm = 58.2361, GNorm = 1.2326, lr_0 = 6.0621e-04
Validation prc-auc = 0.367510
Model 0 best validation prc-auc = 0.502462 on epoch 39
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.539503
Ensemble test prc-auc = 0.539503
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1000, bias=False)
        (W_h): Linear(in_features=1000, out_features=1000, bias=False)
        (W_o): Linear(in_features=1133, out_features=1000, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,282,301
Moving model to cuda
Epoch 0
Validation prc-auc = 0.074427
Epoch 1
Validation prc-auc = 0.077016
Epoch 2
Validation prc-auc = 0.077987
Epoch 3
Validation prc-auc = 0.080685
Epoch 4
Loss = 7.9411e-01, PNorm = 48.2170, GNorm = 5.7224, lr_0 = 6.5000e-04
Validation prc-auc = 0.087605
Epoch 5
Validation prc-auc = 0.104167
Epoch 6
Validation prc-auc = 0.122660
Epoch 7
Validation prc-auc = 0.130251
Epoch 8
Validation prc-auc = 0.141665
Epoch 9
Loss = 6.6485e-01, PNorm = 48.3673, GNorm = 3.4854, lr_0 = 9.9743e-04
Validation prc-auc = 0.200469
Epoch 10
Validation prc-auc = 0.196321
Epoch 11
Validation prc-auc = 0.254420
Epoch 12
Validation prc-auc = 0.479450
Epoch 13
Validation prc-auc = 0.450758
Epoch 14
Loss = 5.7200e-01, PNorm = 48.5905, GNorm = 3.7558, lr_0 = 9.8890e-04
Validation prc-auc = 0.460592
Epoch 15
Validation prc-auc = 0.374721
Epoch 16
Validation prc-auc = 0.373770
Epoch 17
Validation prc-auc = 0.379613
Epoch 18
Validation prc-auc = 0.371146
Epoch 19
Loss = 5.3141e-01, PNorm = 48.8041, GNorm = 4.0226, lr_0 = 9.8045e-04
Validation prc-auc = 0.371455
Epoch 20
Validation prc-auc = 0.366236
Epoch 21
Validation prc-auc = 0.325605
Epoch 22
Validation prc-auc = 0.377090
Epoch 23
Validation prc-auc = 0.446525
Epoch 24
Loss = 5.0079e-01, PNorm = 49.0359, GNorm = 4.2797, lr_0 = 9.7207e-04
Validation prc-auc = 0.474726
Epoch 25
Validation prc-auc = 0.526567
Epoch 26
Validation prc-auc = 0.510132
Epoch 27
Validation prc-auc = 0.478016
Epoch 28
Validation prc-auc = 0.456680
Epoch 29
Loss = 4.4117e-01, PNorm = 49.3023, GNorm = 3.5738, lr_0 = 9.6376e-04
Validation prc-auc = 0.360578
Epoch 30
Validation prc-auc = 0.340755
Epoch 31
Validation prc-auc = 0.378363
Epoch 32
Validation prc-auc = 0.430288
Epoch 33
Validation prc-auc = 0.443130
Epoch 34
Loss = 3.7717e-01, PNorm = 49.5724, GNorm = 1.2888, lr_0 = 9.5552e-04
Validation prc-auc = 0.488925
Epoch 35
Validation prc-auc = 0.472619
Epoch 36
Validation prc-auc = 0.440921
Epoch 37
Validation prc-auc = 0.450004
Epoch 38
Validation prc-auc = 0.497084
Epoch 39
Loss = 4.2286e-01, PNorm = 49.8432, GNorm = 3.1146, lr_0 = 9.4735e-04
Validation prc-auc = 0.498261
Epoch 40
Validation prc-auc = 0.477934
Epoch 41
Validation prc-auc = 0.477069
Epoch 42
Validation prc-auc = 0.476830
Epoch 43
Validation prc-auc = 0.456743
Epoch 44
Loss = 3.1235e-01, PNorm = 50.1236, GNorm = 1.2035, lr_0 = 9.3925e-04
Validation prc-auc = 0.477558
Epoch 45
Validation prc-auc = 0.472258
Epoch 46
Validation prc-auc = 0.472617
Epoch 47
Validation prc-auc = 0.471635
Epoch 48
Validation prc-auc = 0.467566
Epoch 49
Loss = 2.3725e-01, PNorm = 50.4083, GNorm = 3.4727, lr_0 = 9.3122e-04
Validation prc-auc = 0.421566
Epoch 50
Validation prc-auc = 0.440066
Epoch 51
Validation prc-auc = 0.426571
Epoch 52
Validation prc-auc = 0.430252
Epoch 53
Validation prc-auc = 0.464613
Epoch 54
Loss = 2.8459e-01, PNorm = 50.7093, GNorm = 1.3746, lr_0 = 9.2326e-04
Validation prc-auc = 0.470468
Epoch 55
Validation prc-auc = 0.464288
Epoch 56
Validation prc-auc = 0.463943
Epoch 57
Validation prc-auc = 0.464974
Epoch 58
Validation prc-auc = 0.465102
Epoch 59
Loss = 1.8195e-01, PNorm = 51.0112, GNorm = 1.0251, lr_0 = 9.1537e-04
Validation prc-auc = 0.465757
Epoch 60
Validation prc-auc = 0.464903
Epoch 61
Validation prc-auc = 0.465117
Epoch 62
Validation prc-auc = 0.461692
Epoch 63
Validation prc-auc = 0.456416
Epoch 64
Loss = 2.0126e-01, PNorm = 51.3070, GNorm = 2.2449, lr_0 = 9.0754e-04
Validation prc-auc = 0.456426
Epoch 65
Validation prc-auc = 0.449773
Epoch 66
Validation prc-auc = 0.402291
Epoch 67
Validation prc-auc = 0.444261
Epoch 68
Validation prc-auc = 0.448648
Epoch 69
Loss = 1.9004e-01, PNorm = 51.5998, GNorm = 1.8584, lr_0 = 8.9978e-04
Validation prc-auc = 0.428600
Epoch 70
Validation prc-auc = 0.438313
Epoch 71
Validation prc-auc = 0.433257
Epoch 72
Validation prc-auc = 0.430597
Epoch 73
Validation prc-auc = 0.474313
Epoch 74
Loss = 1.8943e-01, PNorm = 51.8824, GNorm = 2.3225, lr_0 = 8.9209e-04
Validation prc-auc = 0.479318
Epoch 75
Validation prc-auc = 0.470785
Epoch 76
Validation prc-auc = 0.465946
Epoch 77
Validation prc-auc = 0.443240
Epoch 78
Validation prc-auc = 0.429113
Epoch 79
Loss = 9.8959e-02, PNorm = 52.1450, GNorm = 1.0672, lr_0 = 8.8447e-04
Validation prc-auc = 0.431865
Epoch 80
Validation prc-auc = 0.431543
Epoch 81
Validation prc-auc = 0.435039
Epoch 82
Validation prc-auc = 0.439276
Epoch 83
Validation prc-auc = 0.394823
Epoch 84
Loss = 1.6277e-01, PNorm = 52.4056, GNorm = 1.6274, lr_0 = 8.7691e-04
Validation prc-auc = 0.450157
Epoch 85
Validation prc-auc = 0.443858
Epoch 86
Validation prc-auc = 0.452475
Epoch 87
Validation prc-auc = 0.418047
Epoch 88
Validation prc-auc = 0.447029
Epoch 89
Loss = 1.5466e-01, PNorm = 52.6577, GNorm = 2.3443, lr_0 = 8.6941e-04
Validation prc-auc = 0.453903
Epoch 90
Validation prc-auc = 0.450385
Epoch 91
Validation prc-auc = 0.447351
Epoch 92
Validation prc-auc = 0.441431
Epoch 93
Validation prc-auc = 0.436930
Epoch 94
Loss = 1.3672e-01, PNorm = 52.8947, GNorm = 1.7751, lr_0 = 8.6198e-04
Validation prc-auc = 0.436530
Epoch 95
Validation prc-auc = 0.426613
Epoch 96
Validation prc-auc = 0.416950
Epoch 97
Validation prc-auc = 0.414163
Epoch 98
Validation prc-auc = 0.416557
Epoch 99
Loss = 1.3259e-01, PNorm = 53.1348, GNorm = 0.8746, lr_0 = 8.5461e-04
Validation prc-auc = 0.416828
Epoch 100
Validation prc-auc = 0.441834
Epoch 101
Validation prc-auc = 0.432620
Epoch 102
Validation prc-auc = 0.435840
Epoch 103
Validation prc-auc = 0.422448
Epoch 104
Loss = 1.5706e-01, PNorm = 53.3249, GNorm = 1.9926, lr_0 = 8.4730e-04
Validation prc-auc = 0.416142
Epoch 105
Validation prc-auc = 0.427811
Epoch 106
Validation prc-auc = 0.435105
Epoch 107
Validation prc-auc = 0.443362
Epoch 108
Validation prc-auc = 0.444706
Epoch 109
Loss = 5.0141e-02, PNorm = 53.5157, GNorm = 0.3861, lr_0 = 8.4006e-04
Validation prc-auc = 0.443459
Epoch 110
Validation prc-auc = 0.444386
Epoch 111
Validation prc-auc = 0.424868
Epoch 112
Validation prc-auc = 0.405905
Epoch 113
Validation prc-auc = 0.366735
Epoch 114
Loss = 8.2403e-02, PNorm = 53.6955, GNorm = 0.8120, lr_0 = 8.3288e-04
Validation prc-auc = 0.319394
Epoch 115
Validation prc-auc = 0.387253
Epoch 116
Validation prc-auc = 0.362898
Epoch 117
Validation prc-auc = 0.369377
Epoch 118
Validation prc-auc = 0.376461
Epoch 119
Loss = 8.0743e-02, PNorm = 53.8611, GNorm = 4.0469, lr_0 = 8.2576e-04
Validation prc-auc = 0.407177
Epoch 120
Validation prc-auc = 0.407200
Epoch 121
Validation prc-auc = 0.356949
Epoch 122
Validation prc-auc = 0.387798
Epoch 123
Validation prc-auc = 0.405180
Epoch 124
Loss = 1.0527e-01, PNorm = 54.0591, GNorm = 0.6691, lr_0 = 8.1870e-04
Validation prc-auc = 0.429884
Epoch 125
Validation prc-auc = 0.438418
Epoch 126
Validation prc-auc = 0.437755
Epoch 127
Validation prc-auc = 0.438024
Epoch 128
Validation prc-auc = 0.434820
Epoch 129
Loss = 6.4441e-02, PNorm = 54.2675, GNorm = 0.7832, lr_0 = 8.1170e-04
Validation prc-auc = 0.396623
Epoch 130
Validation prc-auc = 0.391570
Epoch 131
Validation prc-auc = 0.362169
Epoch 132
Validation prc-auc = 0.363496
Epoch 133
Validation prc-auc = 0.393228
Epoch 134
Loss = 6.5963e-02, PNorm = 54.4477, GNorm = 0.8474, lr_0 = 8.0476e-04
Validation prc-auc = 0.367879
Epoch 135
Validation prc-auc = 0.373980
Epoch 136
Validation prc-auc = 0.428991
Epoch 137
Validation prc-auc = 0.430509
Epoch 138
Validation prc-auc = 0.430244
Epoch 139
Loss = 4.1731e-02, PNorm = 54.6055, GNorm = 0.6028, lr_0 = 7.9788e-04
Validation prc-auc = 0.431740
Epoch 140
Validation prc-auc = 0.403298
Epoch 141
Validation prc-auc = 0.369323
Epoch 142
Validation prc-auc = 0.371277
Epoch 143
Validation prc-auc = 0.389445
Epoch 144
Loss = 1.2759e-01, PNorm = 54.7410, GNorm = 1.7070, lr_0 = 7.9106e-04
Validation prc-auc = 0.401095
Epoch 145
Validation prc-auc = 0.395447
Epoch 146
Validation prc-auc = 0.413765
Epoch 147
Validation prc-auc = 0.434371
Epoch 148
Validation prc-auc = 0.465119
Epoch 149
Loss = 1.2249e-01, PNorm = 54.8567, GNorm = 1.6202, lr_0 = 7.8430e-04
Validation prc-auc = 0.440340
Epoch 150
Validation prc-auc = 0.408746
Epoch 151
Validation prc-auc = 0.387816
Epoch 152
Validation prc-auc = 0.384979
Epoch 153
Validation prc-auc = 0.352624
Epoch 154
Loss = 5.3521e-02, PNorm = 54.9760, GNorm = 1.2736, lr_0 = 7.7759e-04
Validation prc-auc = 0.340047
Epoch 155
Validation prc-auc = 0.349102
Epoch 156
Validation prc-auc = 0.404070
Epoch 157
Validation prc-auc = 0.429642
Epoch 158
Validation prc-auc = 0.423549
Epoch 159
Loss = 7.5886e-02, PNorm = 55.1022, GNorm = 0.1847, lr_0 = 7.7095e-04
Validation prc-auc = 0.414758
Epoch 160
Validation prc-auc = 0.415545
Epoch 161
Validation prc-auc = 0.417582
Epoch 162
Validation prc-auc = 0.401949
Epoch 163
Validation prc-auc = 0.401116
Epoch 164
Loss = 7.1613e-02, PNorm = 55.2140, GNorm = 1.4435, lr_0 = 7.6436e-04
Validation prc-auc = 0.396630
Epoch 165
Validation prc-auc = 0.383348
Epoch 166
Validation prc-auc = 0.375599
Epoch 167
Validation prc-auc = 0.392670
Epoch 168
Validation prc-auc = 0.395172
Epoch 169
Loss = 4.2135e-02, PNorm = 55.3290, GNorm = 0.8689, lr_0 = 7.5782e-04
Validation prc-auc = 0.423545
Epoch 170
Validation prc-auc = 0.408346
Epoch 171
Validation prc-auc = 0.393155
Epoch 172
Validation prc-auc = 0.396834
Epoch 173
Validation prc-auc = 0.416922
Epoch 174
Loss = 6.0362e-02, PNorm = 55.4561, GNorm = 1.7236, lr_0 = 7.5134e-04
Validation prc-auc = 0.421261
Epoch 175
Validation prc-auc = 0.418926
Epoch 176
Validation prc-auc = 0.417136
Epoch 177
Validation prc-auc = 0.397905
Epoch 178
Validation prc-auc = 0.363993
Epoch 179
Loss = 8.0081e-02, PNorm = 55.5745, GNorm = 1.4913, lr_0 = 7.4492e-04
Validation prc-auc = 0.344532
Epoch 180
Validation prc-auc = 0.338342
Epoch 181
Validation prc-auc = 0.367922
Epoch 182
Validation prc-auc = 0.367902
Epoch 183
Validation prc-auc = 0.387999
Epoch 184
Loss = 4.7887e-02, PNorm = 55.6840, GNorm = 0.6961, lr_0 = 7.3855e-04
Validation prc-auc = 0.379215
Epoch 185
Validation prc-auc = 0.378409
Epoch 186
Validation prc-auc = 0.381102
Epoch 187
Validation prc-auc = 0.351635
Epoch 188
Validation prc-auc = 0.351820
Epoch 189
Loss = 5.0270e-02, PNorm = 55.7957, GNorm = 2.2522, lr_0 = 7.3224e-04
Validation prc-auc = 0.340540
Epoch 190
Validation prc-auc = 0.336986
Epoch 191
Validation prc-auc = 0.356579
Epoch 192
Validation prc-auc = 0.322507
Epoch 193
Validation prc-auc = 0.324695
Epoch 194
Loss = 4.0191e-02, PNorm = 55.9038, GNorm = 0.8953, lr_0 = 7.2598e-04
Validation prc-auc = 0.320837
Epoch 195
Validation prc-auc = 0.345475
Epoch 196
Validation prc-auc = 0.338283
Epoch 197
Validation prc-auc = 0.337976
Epoch 198
Validation prc-auc = 0.347452
Epoch 199
Loss = 3.5644e-02, PNorm = 55.9965, GNorm = 1.5453, lr_0 = 7.1977e-04
Validation prc-auc = 0.339630
Epoch 200
Validation prc-auc = 0.324718
Epoch 201
Validation prc-auc = 0.272457
Epoch 202
Validation prc-auc = 0.317062
Epoch 203
Validation prc-auc = 0.353197
Epoch 204
Loss = 1.5414e-02, PNorm = 56.0974, GNorm = 0.5834, lr_0 = 7.1362e-04
Validation prc-auc = 0.364396
Epoch 205
Validation prc-auc = 0.353255
Epoch 206
Validation prc-auc = 0.360587
Epoch 207
Validation prc-auc = 0.352134
Epoch 208
Validation prc-auc = 0.339886
Epoch 209
Loss = 5.8175e-02, PNorm = 56.2068, GNorm = 0.4447, lr_0 = 7.0752e-04
Validation prc-auc = 0.337643
Epoch 210
Validation prc-auc = 0.329219
Epoch 211
Validation prc-auc = 0.307101
Epoch 212
Validation prc-auc = 0.304234
Epoch 213
Validation prc-auc = 0.300537
Epoch 214
Loss = 5.5082e-02, PNorm = 56.3108, GNorm = 2.5144, lr_0 = 7.0147e-04
Validation prc-auc = 0.203494
Epoch 215
Validation prc-auc = 0.313225
Epoch 216
Validation prc-auc = 0.373213
Epoch 217
Validation prc-auc = 0.393138
Epoch 218
Validation prc-auc = 0.379559
Epoch 219
Loss = 1.1332e-01, PNorm = 56.4245, GNorm = 1.5333, lr_0 = 6.9548e-04
Validation prc-auc = 0.372152
Epoch 220
Validation prc-auc = 0.362562
Epoch 221
Validation prc-auc = 0.387782
Epoch 222
Validation prc-auc = 0.361135
Epoch 223
Validation prc-auc = 0.353401
Epoch 224
Loss = 3.2306e-02, PNorm = 56.5515, GNorm = 0.7444, lr_0 = 6.8953e-04
Validation prc-auc = 0.358884
Epoch 225
Validation prc-auc = 0.362847
Epoch 226
Validation prc-auc = 0.366438
Epoch 227
Validation prc-auc = 0.360294
Epoch 228
Validation prc-auc = 0.361082
Epoch 229
Loss = 3.3594e-02, PNorm = 56.6598, GNorm = 0.7566, lr_0 = 6.8364e-04
Validation prc-auc = 0.367198
Epoch 230
Validation prc-auc = 0.363711
Epoch 231
Validation prc-auc = 0.340739
Epoch 232
Validation prc-auc = 0.320694
Epoch 233
Validation prc-auc = 0.329382
Epoch 234
Loss = 2.2975e-02, PNorm = 56.7609, GNorm = 0.4489, lr_0 = 6.7779e-04
Validation prc-auc = 0.327110
Epoch 235
Validation prc-auc = 0.320848
Epoch 236
Validation prc-auc = 0.315475
Epoch 237
Validation prc-auc = 0.232584
Epoch 238
Validation prc-auc = 0.235220
Epoch 239
Loss = 5.1384e-02, PNorm = 56.8513, GNorm = 0.5774, lr_0 = 6.7200e-04
Validation prc-auc = 0.340475
Epoch 240
Validation prc-auc = 0.373522
Epoch 241
Validation prc-auc = 0.368799
Epoch 242
Validation prc-auc = 0.354557
Epoch 243
Validation prc-auc = 0.398919
Epoch 244
Loss = 3.2963e-02, PNorm = 56.9529, GNorm = 2.2967, lr_0 = 6.6625e-04
Validation prc-auc = 0.402396
Epoch 245
Validation prc-auc = 0.393181
Epoch 246
Validation prc-auc = 0.353881
Epoch 247
Validation prc-auc = 0.348500
Epoch 248
Validation prc-auc = 0.401053
Epoch 249
Loss = 4.3228e-02, PNorm = 57.0604, GNorm = 0.1931, lr_0 = 6.6056e-04
Validation prc-auc = 0.370277
Epoch 250
Validation prc-auc = 0.332699
Epoch 251
Validation prc-auc = 0.327893
Epoch 252
Validation prc-auc = 0.336034
Epoch 253
Validation prc-auc = 0.318469
Epoch 254
Loss = 3.1204e-02, PNorm = 57.2016, GNorm = 1.0645, lr_0 = 6.5491e-04
Validation prc-auc = 0.317546
Epoch 255
Validation prc-auc = 0.311920
Epoch 256
Validation prc-auc = 0.310134
Epoch 257
Validation prc-auc = 0.260007
Epoch 258
Validation prc-auc = 0.305342
Epoch 259
Loss = 4.2263e-02, PNorm = 57.3151, GNorm = 1.1287, lr_0 = 6.4931e-04
Validation prc-auc = 0.318268
Epoch 260
Validation prc-auc = 0.326694
Epoch 261
Validation prc-auc = 0.340894
Epoch 262
Validation prc-auc = 0.380997
Epoch 263
Validation prc-auc = 0.380959
Epoch 264
Loss = 2.0133e-02, PNorm = 57.4197, GNorm = 0.1007, lr_0 = 6.4376e-04
Validation prc-auc = 0.353835
Epoch 265
Validation prc-auc = 0.341225
Epoch 266
Validation prc-auc = 0.290524
Epoch 267
Validation prc-auc = 0.289776
Epoch 268
Validation prc-auc = 0.291223
Epoch 269
Loss = 1.2913e-02, PNorm = 57.5141, GNorm = 0.3177, lr_0 = 6.3826e-04
Validation prc-auc = 0.338408
Epoch 270
Validation prc-auc = 0.364793
Epoch 271
Validation prc-auc = 0.332794
Epoch 272
Validation prc-auc = 0.329370
Epoch 273
Validation prc-auc = 0.327605
Epoch 274
Loss = 1.8459e-02, PNorm = 57.5883, GNorm = 1.0605, lr_0 = 6.3280e-04
Validation prc-auc = 0.349904
Epoch 275
Validation prc-auc = 0.367170
Epoch 276
Validation prc-auc = 0.374206
Epoch 277
Validation prc-auc = 0.387459
Epoch 278
Validation prc-auc = 0.380665
Epoch 279
Loss = 1.9953e-02, PNorm = 57.6584, GNorm = 0.2243, lr_0 = 6.2739e-04
Validation prc-auc = 0.398301
Epoch 280
Validation prc-auc = 0.400900
Epoch 281
Validation prc-auc = 0.393421
Epoch 282
Validation prc-auc = 0.408722
Epoch 283
Validation prc-auc = 0.412377
Epoch 284
Loss = 1.7143e-02, PNorm = 57.7300, GNorm = 1.1318, lr_0 = 6.2203e-04
Validation prc-auc = 0.413650
Epoch 285
Validation prc-auc = 0.404495
Epoch 286
Validation prc-auc = 0.394493
Epoch 287
Validation prc-auc = 0.370883
Epoch 288
Validation prc-auc = 0.346359
Epoch 289
Loss = 1.8867e-02, PNorm = 57.8030, GNorm = 0.8842, lr_0 = 6.1671e-04
Validation prc-auc = 0.336328
Epoch 290
Validation prc-auc = 0.325145
Epoch 291
Validation prc-auc = 0.318782
Epoch 292
Validation prc-auc = 0.347952
Epoch 293
Validation prc-auc = 0.357161
Epoch 294
Loss = 4.5567e-02, PNorm = 57.8794, GNorm = 3.1131, lr_0 = 6.1144e-04
Validation prc-auc = 0.352679
Epoch 295
Validation prc-auc = 0.349617
Epoch 296
Validation prc-auc = 0.356557
Epoch 297
Validation prc-auc = 0.358859
Epoch 298
Validation prc-auc = 0.359634
Epoch 299
Loss = 2.0360e-02, PNorm = 57.9698, GNorm = 0.3375, lr_0 = 6.0621e-04
Validation prc-auc = 0.385913
Model 0 best validation prc-auc = 0.526567 on epoch 25
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.382433
Ensemble test prc-auc = 0.382433
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1000, bias=False)
        (W_h): Linear(in_features=1000, out_features=1000, bias=False)
        (W_o): Linear(in_features=1133, out_features=1000, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,282,301
Moving model to cuda
Epoch 0
Validation prc-auc = 0.074770
Epoch 1
Validation prc-auc = 0.077097
Epoch 2
Validation prc-auc = 0.078155
Epoch 3
Validation prc-auc = 0.080028
Epoch 4
Loss = 8.5042e-01, PNorm = 48.2188, GNorm = 4.8750, lr_0 = 6.5000e-04
Validation prc-auc = 0.087972
Epoch 5
Validation prc-auc = 0.104274
Epoch 6
Validation prc-auc = 0.119649
Epoch 7
Validation prc-auc = 0.129521
Epoch 8
Validation prc-auc = 0.141797
Epoch 9
Loss = 6.5748e-01, PNorm = 48.3723, GNorm = 3.3811, lr_0 = 9.9743e-04
Validation prc-auc = 0.146856
Epoch 10
Validation prc-auc = 0.171538
Epoch 11
Validation prc-auc = 0.212352
Epoch 12
Validation prc-auc = 0.204243
Epoch 13
Validation prc-auc = 0.383458
Epoch 14
Loss = 5.5310e-01, PNorm = 48.5860, GNorm = 1.0696, lr_0 = 9.8890e-04
Validation prc-auc = 0.252826
Epoch 15
Validation prc-auc = 0.422192
Epoch 16
Validation prc-auc = 0.342159
Epoch 17
Validation prc-auc = 0.308472
Epoch 18
Validation prc-auc = 0.339535
Epoch 19
Loss = 4.5337e-01, PNorm = 48.8046, GNorm = 1.5074, lr_0 = 9.8045e-04
Validation prc-auc = 0.285899
Epoch 20
Validation prc-auc = 0.354930
Epoch 21
Validation prc-auc = 0.453967
Epoch 22
Validation prc-auc = 0.519081
Epoch 23
Validation prc-auc = 0.474192
Epoch 24
Loss = 5.4385e-01, PNorm = 49.0306, GNorm = 2.2698, lr_0 = 9.7207e-04
Validation prc-auc = 0.503193
Epoch 25
Validation prc-auc = 0.469938
Epoch 26
Validation prc-auc = 0.450048
Epoch 27
Validation prc-auc = 0.452098
Epoch 28
Validation prc-auc = 0.459451
Epoch 29
Loss = 5.1726e-01, PNorm = 49.2836, GNorm = 5.1541, lr_0 = 9.6376e-04
Validation prc-auc = 0.458786
Epoch 30
Validation prc-auc = 0.449632
Epoch 31
Validation prc-auc = 0.499001
Epoch 32
Validation prc-auc = 0.521027
Epoch 33
Validation prc-auc = 0.498135
Epoch 34
Loss = 4.4535e-01, PNorm = 49.5419, GNorm = 4.7854, lr_0 = 9.5552e-04
Validation prc-auc = 0.495233
Epoch 35
Validation prc-auc = 0.503519
Epoch 36
Validation prc-auc = 0.507491
Epoch 37
Validation prc-auc = 0.460704
Epoch 38
Validation prc-auc = 0.465191
Epoch 39
Loss = 3.8079e-01, PNorm = 49.8413, GNorm = 3.3070, lr_0 = 9.4735e-04
Validation prc-auc = 0.425507
Epoch 40
Validation prc-auc = 0.451976
Epoch 41
Validation prc-auc = 0.449145
Epoch 42
Validation prc-auc = 0.472118
Epoch 43
Validation prc-auc = 0.497508
Epoch 44
Loss = 4.5709e-01, PNorm = 50.1198, GNorm = 1.7612, lr_0 = 9.3925e-04
Validation prc-auc = 0.495679
Epoch 45
Validation prc-auc = 0.493559
Epoch 46
Validation prc-auc = 0.482525
Epoch 47
Validation prc-auc = 0.483674
Epoch 48
Validation prc-auc = 0.485807
Epoch 49
Loss = 3.2892e-01, PNorm = 50.4440, GNorm = 2.2221, lr_0 = 9.3122e-04
Validation prc-auc = 0.451507
Epoch 50
Validation prc-auc = 0.473219
Epoch 51
Validation prc-auc = 0.472129
Epoch 52
Validation prc-auc = 0.472555
Epoch 53
Validation prc-auc = 0.426085
Epoch 54
Loss = 2.6737e-01, PNorm = 50.7887, GNorm = 2.9448, lr_0 = 9.2326e-04
Validation prc-auc = 0.411199
Epoch 55
Validation prc-auc = 0.443720
Epoch 56
Validation prc-auc = 0.462687
Epoch 57
Validation prc-auc = 0.453419
Epoch 58
Validation prc-auc = 0.435281
Epoch 59
Loss = 2.4665e-01, PNorm = 51.1130, GNorm = 1.4250, lr_0 = 9.1537e-04
Validation prc-auc = 0.401308
Epoch 60
Validation prc-auc = 0.466705
Epoch 61
Validation prc-auc = 0.453763
Epoch 62
Validation prc-auc = 0.465954
Epoch 63
Validation prc-auc = 0.448645
Epoch 64
Loss = 1.8166e-01, PNorm = 51.4393, GNorm = 0.8190, lr_0 = 9.0754e-04
Validation prc-auc = 0.465284
Epoch 65
Validation prc-auc = 0.464792
Epoch 66
Validation prc-auc = 0.480007
Epoch 67
Validation prc-auc = 0.478478
Epoch 68
Validation prc-auc = 0.463878
Epoch 69
Loss = 2.4258e-01, PNorm = 51.7764, GNorm = 5.9597, lr_0 = 8.9978e-04
Validation prc-auc = 0.461126
Epoch 70
Validation prc-auc = 0.449761
Epoch 71
Validation prc-auc = 0.447166
Epoch 72
Validation prc-auc = 0.449937
Epoch 73
Validation prc-auc = 0.455761
Epoch 74
Loss = 1.2704e-01, PNorm = 52.0578, GNorm = 0.5611, lr_0 = 8.9209e-04
Validation prc-auc = 0.456238
Epoch 75
Validation prc-auc = 0.483623
Epoch 76
Validation prc-auc = 0.454764
Epoch 77
Validation prc-auc = 0.461814
Epoch 78
Validation prc-auc = 0.458816
Epoch 79
Loss = 2.2003e-01, PNorm = 52.3582, GNorm = 1.9475, lr_0 = 8.8447e-04
Validation prc-auc = 0.448843
Epoch 80
Validation prc-auc = 0.454631
Epoch 81
Validation prc-auc = 0.436887
Epoch 82
Validation prc-auc = 0.456812
Epoch 83
Validation prc-auc = 0.457581
Epoch 84
Loss = 2.1097e-01, PNorm = 52.6187, GNorm = 1.6397, lr_0 = 8.7691e-04
Validation prc-auc = 0.441619
Epoch 85
Validation prc-auc = 0.433906
Epoch 86
Validation prc-auc = 0.434574
Epoch 87
Validation prc-auc = 0.450707
Epoch 88
Validation prc-auc = 0.455187
Epoch 89
Loss = 1.4961e-01, PNorm = 52.8744, GNorm = 1.2242, lr_0 = 8.6941e-04
Validation prc-auc = 0.461752
Epoch 90
Validation prc-auc = 0.457366
Epoch 91
Validation prc-auc = 0.454905
Epoch 92
Validation prc-auc = 0.464791
Epoch 93
Validation prc-auc = 0.424795
Epoch 94
Loss = 1.2130e-01, PNorm = 53.1046, GNorm = 1.8929, lr_0 = 8.6198e-04
Validation prc-auc = 0.434307
Epoch 95
Validation prc-auc = 0.404660
Epoch 96
Validation prc-auc = 0.409429
Epoch 97
Validation prc-auc = 0.433901
Epoch 98
Validation prc-auc = 0.439752
Epoch 99
Loss = 9.9843e-02, PNorm = 53.3256, GNorm = 1.9830, lr_0 = 8.5461e-04
Validation prc-auc = 0.440394
Epoch 100
Validation prc-auc = 0.435841
Epoch 101
Validation prc-auc = 0.434093
Epoch 102
Validation prc-auc = 0.430241
Epoch 103
Validation prc-auc = 0.439444
Epoch 104
Loss = 1.0698e-01, PNorm = 53.5430, GNorm = 0.7956, lr_0 = 8.4730e-04
Validation prc-auc = 0.438239
Epoch 105
Validation prc-auc = 0.436329
Epoch 106
Validation prc-auc = 0.448240
Epoch 107
Validation prc-auc = 0.450346
Epoch 108
Validation prc-auc = 0.450781
Epoch 109
Loss = 9.1595e-02, PNorm = 53.7433, GNorm = 1.4922, lr_0 = 8.4006e-04
Validation prc-auc = 0.445380
Epoch 110
Validation prc-auc = 0.424066
Epoch 111
Validation prc-auc = 0.412031
Epoch 112
Validation prc-auc = 0.385962
Epoch 113
Validation prc-auc = 0.356294
Epoch 114
Loss = 8.3463e-02, PNorm = 53.9391, GNorm = 2.3446, lr_0 = 8.3288e-04
Validation prc-auc = 0.385464
Epoch 115
Validation prc-auc = 0.388097
Epoch 116
Validation prc-auc = 0.394018
Epoch 117
Validation prc-auc = 0.405947
Epoch 118
Validation prc-auc = 0.391359
Epoch 119
Loss = 4.7235e-02, PNorm = 54.1334, GNorm = 0.8237, lr_0 = 8.2576e-04
Validation prc-auc = 0.382327
Epoch 120
Validation prc-auc = 0.389454
Epoch 121
Validation prc-auc = 0.427260
Epoch 122
Validation prc-auc = 0.398619
Epoch 123
Validation prc-auc = 0.427805
Epoch 124
Loss = 7.0571e-02, PNorm = 54.3389, GNorm = 0.8350, lr_0 = 8.1870e-04
Validation prc-auc = 0.435439
Epoch 125
Validation prc-auc = 0.442828
Epoch 126
Validation prc-auc = 0.437501
Epoch 127
Validation prc-auc = 0.434678
Epoch 128
Validation prc-auc = 0.406086
Epoch 129
Loss = 6.9363e-02, PNorm = 54.5153, GNorm = 0.4967, lr_0 = 8.1170e-04
Validation prc-auc = 0.378905
Epoch 130
Validation prc-auc = 0.410125
Epoch 131
Validation prc-auc = 0.424058
Epoch 132
Validation prc-auc = 0.411198
Epoch 133
Validation prc-auc = 0.357808
Epoch 134
Loss = 3.1768e-02, PNorm = 54.6914, GNorm = 0.7922, lr_0 = 8.0476e-04
Validation prc-auc = 0.372317
Epoch 135
Validation prc-auc = 0.355158
Epoch 136
Validation prc-auc = 0.419818
Epoch 137
Validation prc-auc = 0.418665
Epoch 138
Validation prc-auc = 0.427367
Epoch 139
Loss = 9.0197e-02, PNorm = 54.8695, GNorm = 1.6870, lr_0 = 7.9788e-04
Validation prc-auc = 0.358171
Epoch 140
Validation prc-auc = 0.363933
Epoch 141
Validation prc-auc = 0.392285
Epoch 142
Validation prc-auc = 0.374900
Epoch 143
Validation prc-auc = 0.354558
Epoch 144
Loss = 1.4302e-01, PNorm = 55.0206, GNorm = 3.6695, lr_0 = 7.9106e-04
Validation prc-auc = 0.339777
Epoch 145
Validation prc-auc = 0.336925
Epoch 146
Validation prc-auc = 0.370504
Epoch 147
Validation prc-auc = 0.358119
Epoch 148
Validation prc-auc = 0.339987
Epoch 149
Loss = 3.7861e-02, PNorm = 55.1912, GNorm = 0.4582, lr_0 = 7.8430e-04
Validation prc-auc = 0.336034
Epoch 150
Validation prc-auc = 0.343218
Epoch 151
Validation prc-auc = 0.334106
Epoch 152
Validation prc-auc = 0.360894
Epoch 153
Validation prc-auc = 0.381244
Epoch 154
Loss = 5.8416e-02, PNorm = 55.3306, GNorm = 0.4648, lr_0 = 7.7759e-04
Validation prc-auc = 0.398809
Epoch 155
Validation prc-auc = 0.387345
Epoch 156
Validation prc-auc = 0.381659
Epoch 157
Validation prc-auc = 0.383471
Epoch 158
Validation prc-auc = 0.369225
Epoch 159
Loss = 4.0745e-02, PNorm = 55.4439, GNorm = 0.7791, lr_0 = 7.7095e-04
Validation prc-auc = 0.347348
Epoch 160
Validation prc-auc = 0.378589
Epoch 161
Validation prc-auc = 0.402517
Epoch 162
Validation prc-auc = 0.413934
Epoch 163
Validation prc-auc = 0.417693
Epoch 164
Loss = 1.0028e-01, PNorm = 55.5748, GNorm = 1.1795, lr_0 = 7.6436e-04
Validation prc-auc = 0.406964
Epoch 165
Validation prc-auc = 0.373284
Epoch 166
Validation prc-auc = 0.368470
Epoch 167
Validation prc-auc = 0.396360
Epoch 168
Validation prc-auc = 0.403439
Epoch 169
Loss = 7.5593e-02, PNorm = 55.7056, GNorm = 0.4462, lr_0 = 7.5782e-04
Validation prc-auc = 0.401737
Epoch 170
Validation prc-auc = 0.395782
Epoch 171
Validation prc-auc = 0.394044
Epoch 172
Validation prc-auc = 0.411377
Epoch 173
Validation prc-auc = 0.410189
Epoch 174
Loss = 6.4532e-02, PNorm = 55.8253, GNorm = 1.2102, lr_0 = 7.5134e-04
Validation prc-auc = 0.402733
Epoch 175
Validation prc-auc = 0.381864
Epoch 176
Validation prc-auc = 0.351105
Epoch 177
Validation prc-auc = 0.387536
Epoch 178
Validation prc-auc = 0.403506
Epoch 179
Loss = 2.6620e-02, PNorm = 55.9520, GNorm = 0.7094, lr_0 = 7.4492e-04
Validation prc-auc = 0.403095
Epoch 180
Validation prc-auc = 0.407980
Epoch 181
Validation prc-auc = 0.395480
Epoch 182
Validation prc-auc = 0.401823
Epoch 183
Validation prc-auc = 0.396967
Epoch 184
Loss = 8.9113e-02, PNorm = 56.0764, GNorm = 1.0830, lr_0 = 7.3855e-04
Validation prc-auc = 0.366246
Epoch 185
Validation prc-auc = 0.387235
Epoch 186
Validation prc-auc = 0.384784
Epoch 187
Validation prc-auc = 0.381018
Epoch 188
Validation prc-auc = 0.330038
Epoch 189
Loss = 3.9700e-02, PNorm = 56.1905, GNorm = 0.8772, lr_0 = 7.3224e-04
Validation prc-auc = 0.321829
Epoch 190
Validation prc-auc = 0.313250
Epoch 191
Validation prc-auc = 0.307371
Epoch 192
Validation prc-auc = 0.314340
Epoch 193
Validation prc-auc = 0.353634
Epoch 194
Loss = 1.8180e-02, PNorm = 56.3108, GNorm = 0.3625, lr_0 = 7.2598e-04
Validation prc-auc = 0.352679
Epoch 195
Validation prc-auc = 0.346744
Epoch 196
Validation prc-auc = 0.360298
Epoch 197
Validation prc-auc = 0.385040
Epoch 198
Validation prc-auc = 0.389175
Epoch 199
Loss = 3.7710e-02, PNorm = 56.4158, GNorm = 0.5596, lr_0 = 7.1977e-04
Validation prc-auc = 0.392286
Epoch 200
Validation prc-auc = 0.375209
Epoch 201
Validation prc-auc = 0.374150
Epoch 202
Validation prc-auc = 0.376164
Epoch 203
Validation prc-auc = 0.380436
Epoch 204
Loss = 7.1956e-03, PNorm = 56.5182, GNorm = 0.3312, lr_0 = 7.1362e-04
Validation prc-auc = 0.382268
Epoch 205
Validation prc-auc = 0.389962
Epoch 206
Validation prc-auc = 0.390086
Epoch 207
Validation prc-auc = 0.363262
Epoch 208
Validation prc-auc = 0.389883
Epoch 209
Loss = 1.5209e-02, PNorm = 56.6000, GNorm = 0.3640, lr_0 = 7.0752e-04
Validation prc-auc = 0.392022
Epoch 210
Validation prc-auc = 0.389915
Epoch 211
Validation prc-auc = 0.386765
Epoch 212
Validation prc-auc = 0.382719
Epoch 213
Validation prc-auc = 0.375174
Epoch 214
Loss = 1.6450e-02, PNorm = 56.6869, GNorm = 0.3419, lr_0 = 7.0147e-04
Validation prc-auc = 0.376610
Epoch 215
Validation prc-auc = 0.377957
Epoch 216
Validation prc-auc = 0.387461
Epoch 217
Validation prc-auc = 0.381363
Epoch 218
Validation prc-auc = 0.379698
Epoch 219
Loss = 1.5785e-02, PNorm = 56.7794, GNorm = 0.6645, lr_0 = 6.9548e-04
Validation prc-auc = 0.376777
Epoch 220
Validation prc-auc = 0.397165
Epoch 221
Validation prc-auc = 0.413039
Epoch 222
Validation prc-auc = 0.409043
Epoch 223
Validation prc-auc = 0.389830
Epoch 224
Loss = 4.0320e-02, PNorm = 56.8972, GNorm = 1.8404, lr_0 = 6.8953e-04
Validation prc-auc = 0.408164
Epoch 225
Validation prc-auc = 0.409299
Epoch 226
Validation prc-auc = 0.377945
Epoch 227
Validation prc-auc = 0.401949
Epoch 228
Validation prc-auc = 0.392469
Epoch 229
Loss = 1.7615e-02, PNorm = 57.0013, GNorm = 0.4679, lr_0 = 6.8364e-04
Validation prc-auc = 0.391746
Epoch 230
Validation prc-auc = 0.381381
Epoch 231
Validation prc-auc = 0.379495
Epoch 232
Validation prc-auc = 0.368001
Epoch 233
Validation prc-auc = 0.336508
Epoch 234
Loss = 1.7015e-02, PNorm = 57.1182, GNorm = 0.1008, lr_0 = 6.7779e-04
Validation prc-auc = 0.326459
Epoch 235
Validation prc-auc = 0.339176
Epoch 236
Validation prc-auc = 0.377053
Epoch 237
Validation prc-auc = 0.362687
Epoch 238
Validation prc-auc = 0.351423
Epoch 239
Loss = 3.7010e-02, PNorm = 57.2212, GNorm = 1.9455, lr_0 = 6.7200e-04
Validation prc-auc = 0.341623
Epoch 240
Validation prc-auc = 0.308461
Epoch 241
Validation prc-auc = 0.312117
Epoch 242
Validation prc-auc = 0.321396
Epoch 243
Validation prc-auc = 0.323302
Epoch 244
Loss = 7.9129e-02, PNorm = 57.3413, GNorm = 0.6653, lr_0 = 6.6625e-04
Validation prc-auc = 0.321523
Epoch 245
Validation prc-auc = 0.328586
Epoch 246
Validation prc-auc = 0.326633
Epoch 247
Validation prc-auc = 0.332533
Epoch 248
Validation prc-auc = 0.362154
Epoch 249
Loss = 1.7343e-02, PNorm = 57.4415, GNorm = 0.4321, lr_0 = 6.6056e-04
Validation prc-auc = 0.367214
Epoch 250
Validation prc-auc = 0.369815
Epoch 251
Validation prc-auc = 0.371241
Epoch 252
Validation prc-auc = 0.363868
Epoch 253
Validation prc-auc = 0.363205
Epoch 254
Loss = 7.9787e-03, PNorm = 57.5196, GNorm = 0.1365, lr_0 = 6.5491e-04
Validation prc-auc = 0.358619
Epoch 255
Validation prc-auc = 0.351754
Epoch 256
Validation prc-auc = 0.350721
Epoch 257
Validation prc-auc = 0.367756
Epoch 258
Validation prc-auc = 0.372176
Epoch 259
Loss = 1.3528e-02, PNorm = 57.5901, GNorm = 0.9253, lr_0 = 6.4931e-04
Validation prc-auc = 0.373412
Epoch 260
Validation prc-auc = 0.386104
Epoch 261
Validation prc-auc = 0.389593
Epoch 262
Validation prc-auc = 0.387626
Epoch 263
Validation prc-auc = 0.376978
Epoch 264
Loss = 4.5623e-03, PNorm = 57.6463, GNorm = 0.1315, lr_0 = 6.4376e-04
Validation prc-auc = 0.371215
Epoch 265
Validation prc-auc = 0.360587
Epoch 266
Validation prc-auc = 0.368037
Epoch 267
Validation prc-auc = 0.369180
Epoch 268
Validation prc-auc = 0.373686
Epoch 269
Loss = 2.7447e-02, PNorm = 57.7049, GNorm = 0.6912, lr_0 = 6.3826e-04
Validation prc-auc = 0.386965
Epoch 270
Validation prc-auc = 0.406392
Epoch 271
Validation prc-auc = 0.386731
Epoch 272
Validation prc-auc = 0.387195
Epoch 273
Validation prc-auc = 0.360250
Epoch 274
Loss = 1.0439e-02, PNorm = 57.7629, GNorm = 0.5088, lr_0 = 6.3280e-04
Validation prc-auc = 0.333184
Epoch 275
Validation prc-auc = 0.334884
Epoch 276
Validation prc-auc = 0.387450
Epoch 277
Validation prc-auc = 0.385330
Epoch 278
Validation prc-auc = 0.404648
Epoch 279
Loss = 2.4866e-02, PNorm = 57.8309, GNorm = 0.8883, lr_0 = 6.2739e-04
Validation prc-auc = 0.375784
Epoch 280
Validation prc-auc = 0.356116
Epoch 281
Validation prc-auc = 0.341914
Epoch 282
Validation prc-auc = 0.302186
Epoch 283
Validation prc-auc = 0.299019
Epoch 284
Loss = 2.6728e-02, PNorm = 57.8952, GNorm = 1.1118, lr_0 = 6.2203e-04
Validation prc-auc = 0.304567
Epoch 285
Validation prc-auc = 0.333491
Epoch 286
Validation prc-auc = 0.349192
Epoch 287
Validation prc-auc = 0.381595
Epoch 288
Validation prc-auc = 0.375134
Epoch 289
Loss = 1.3319e-02, PNorm = 57.9701, GNorm = 0.7530, lr_0 = 6.1671e-04
Validation prc-auc = 0.384774
Epoch 290
Validation prc-auc = 0.366685
Epoch 291
Validation prc-auc = 0.363953
Epoch 292
Validation prc-auc = 0.376216
Epoch 293
Validation prc-auc = 0.378447
Epoch 294
Loss = 9.1817e-03, PNorm = 58.0584, GNorm = 0.1405, lr_0 = 6.1144e-04
Validation prc-auc = 0.376508
Epoch 295
Validation prc-auc = 0.361448
Epoch 296
Validation prc-auc = 0.351367
Epoch 297
Validation prc-auc = 0.352640
Epoch 298
Validation prc-auc = 0.343183
Epoch 299
Loss = 2.2067e-02, PNorm = 58.1274, GNorm = 0.2328, lr_0 = 6.0621e-04
Validation prc-auc = 0.307042
Model 0 best validation prc-auc = 0.521027 on epoch 32
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.481757
Ensemble test prc-auc = 0.481757
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1000, bias=False)
        (W_h): Linear(in_features=1000, out_features=1000, bias=False)
        (W_o): Linear(in_features=1133, out_features=1000, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,282,301
Moving model to cuda
Epoch 0
Validation prc-auc = 0.074396
Epoch 1
Validation prc-auc = 0.076497
Epoch 2
Validation prc-auc = 0.077293
Epoch 3
Validation prc-auc = 0.079076
Epoch 4
Loss = 7.7030e-01, PNorm = 48.2161, GNorm = 5.2001, lr_0 = 6.5000e-04
Validation prc-auc = 0.083481
Epoch 5
Validation prc-auc = 0.091832
Epoch 6
Validation prc-auc = 0.111501
Epoch 7
Validation prc-auc = 0.126775
Epoch 8
Validation prc-auc = 0.131738
Epoch 9
Loss = 6.5906e-01, PNorm = 48.3664, GNorm = 1.6809, lr_0 = 9.9743e-04
Validation prc-auc = 0.170153
Epoch 10
Validation prc-auc = 0.200216
Epoch 11
Validation prc-auc = 0.197712
Epoch 12
Validation prc-auc = 0.442379
Epoch 13
Validation prc-auc = 0.479581
Epoch 14
Loss = 6.0440e-01, PNorm = 48.5594, GNorm = 1.0742, lr_0 = 9.8890e-04
Validation prc-auc = 0.350585
Epoch 15
Validation prc-auc = 0.347325
Epoch 16
Validation prc-auc = 0.370391
Epoch 17
Validation prc-auc = 0.352785
Epoch 18
Validation prc-auc = 0.333777
Epoch 19
Loss = 5.7025e-01, PNorm = 48.7729, GNorm = 3.2579, lr_0 = 9.8045e-04
Validation prc-auc = 0.446458
Epoch 20
Validation prc-auc = 0.485898
Epoch 21
Validation prc-auc = 0.443190
Epoch 22
Validation prc-auc = 0.357244
Epoch 23
Validation prc-auc = 0.366076
Epoch 24
Loss = 5.3594e-01, PNorm = 49.0336, GNorm = 6.9770, lr_0 = 9.7207e-04
Validation prc-auc = 0.339994
Epoch 25
Validation prc-auc = 0.322979
Epoch 26
Validation prc-auc = 0.353166
Epoch 27
Validation prc-auc = 0.435202
Epoch 28
Validation prc-auc = 0.432677
Epoch 29
Loss = 4.7279e-01, PNorm = 49.3102, GNorm = 4.2845, lr_0 = 9.6376e-04
Validation prc-auc = 0.432348
Epoch 30
Validation prc-auc = 0.443333
Epoch 31
Validation prc-auc = 0.445367
Epoch 32
Validation prc-auc = 0.449084
Epoch 33
Validation prc-auc = 0.449688
Epoch 34
Loss = 3.6819e-01, PNorm = 49.6285, GNorm = 1.5587, lr_0 = 9.5552e-04
Validation prc-auc = 0.493806
Epoch 35
Validation prc-auc = 0.444370
Epoch 36
Validation prc-auc = 0.456105
Epoch 37
Validation prc-auc = 0.426837
Epoch 38
Validation prc-auc = 0.487130
Epoch 39
Loss = 3.3408e-01, PNorm = 49.9186, GNorm = 2.6480, lr_0 = 9.4735e-04
Validation prc-auc = 0.498580
Epoch 40
Validation prc-auc = 0.487423
Epoch 41
Validation prc-auc = 0.484331
Epoch 42
Validation prc-auc = 0.497842
Epoch 43
Validation prc-auc = 0.472371
Epoch 44
Loss = 2.7670e-01, PNorm = 50.2399, GNorm = 1.5433, lr_0 = 9.3925e-04
Validation prc-auc = 0.473689
Epoch 45
Validation prc-auc = 0.483910
Epoch 46
Validation prc-auc = 0.472184
Epoch 47
Validation prc-auc = 0.469938
Epoch 48
Validation prc-auc = 0.431233
Epoch 49
Loss = 3.1252e-01, PNorm = 50.5777, GNorm = 4.3298, lr_0 = 9.3122e-04
Validation prc-auc = 0.427546
Epoch 50
Validation prc-auc = 0.429772
Epoch 51
Validation prc-auc = 0.427205
Epoch 52
Validation prc-auc = 0.424469
Epoch 53
Validation prc-auc = 0.464512
Epoch 54
Loss = 2.5591e-01, PNorm = 50.9242, GNorm = 5.5476, lr_0 = 9.2326e-04
Validation prc-auc = 0.464831
Epoch 55
Validation prc-auc = 0.461822
Epoch 56
Validation prc-auc = 0.464144
Epoch 57
Validation prc-auc = 0.463122
Epoch 58
Validation prc-auc = 0.461128
Epoch 59
Loss = 2.1689e-01, PNorm = 51.2580, GNorm = 2.8011, lr_0 = 9.1537e-04
Validation prc-auc = 0.461030
Epoch 60
Validation prc-auc = 0.472427
Epoch 61
Validation prc-auc = 0.467198
Epoch 62
Validation prc-auc = 0.469396
Epoch 63
Validation prc-auc = 0.461714
Epoch 64
Loss = 1.5390e-01, PNorm = 51.5638, GNorm = 0.6546, lr_0 = 9.0754e-04
Validation prc-auc = 0.435172
Epoch 65
Validation prc-auc = 0.450263
Epoch 66
Validation prc-auc = 0.457242
Epoch 67
Validation prc-auc = 0.429652
Epoch 68
Validation prc-auc = 0.420192
Epoch 69
Loss = 2.3261e-01, PNorm = 51.8751, GNorm = 0.7566, lr_0 = 8.9978e-04
Validation prc-auc = 0.448605
Epoch 70
Validation prc-auc = 0.455467
Epoch 71
Validation prc-auc = 0.474500
Epoch 72
Validation prc-auc = 0.449519
Epoch 73
Validation prc-auc = 0.455041
Epoch 74
Loss = 1.5031e-01, PNorm = 52.1469, GNorm = 3.4676, lr_0 = 8.9209e-04
Validation prc-auc = 0.400135
Epoch 75
Validation prc-auc = 0.399351
Epoch 76
Validation prc-auc = 0.430548
Epoch 77
Validation prc-auc = 0.432168
Epoch 78
Validation prc-auc = 0.438064
Epoch 79
Loss = 1.1613e-01, PNorm = 52.4317, GNorm = 1.5082, lr_0 = 8.8447e-04
Validation prc-auc = 0.436634
Epoch 80
Validation prc-auc = 0.448409
Epoch 81
Validation prc-auc = 0.441047
Epoch 82
Validation prc-auc = 0.446399
Epoch 83
Validation prc-auc = 0.454711
Epoch 84
Loss = 9.6186e-02, PNorm = 52.6805, GNorm = 0.6601, lr_0 = 8.7691e-04
Validation prc-auc = 0.465222
Epoch 85
Validation prc-auc = 0.467573
Epoch 86
Validation prc-auc = 0.457858
Epoch 87
Validation prc-auc = 0.454132
Epoch 88
Validation prc-auc = 0.448501
Epoch 89
Loss = 1.2816e-01, PNorm = 52.8999, GNorm = 2.4111, lr_0 = 8.6941e-04
Validation prc-auc = 0.451277
Epoch 90
Validation prc-auc = 0.443881
Epoch 91
Validation prc-auc = 0.447865
Epoch 92
Validation prc-auc = 0.447289
Epoch 93
Validation prc-auc = 0.434182
Epoch 94
Loss = 2.6669e-01, PNorm = 53.1238, GNorm = 6.9581, lr_0 = 8.6198e-04
Validation prc-auc = 0.385413
Epoch 95
Validation prc-auc = 0.401830
Epoch 96
Validation prc-auc = 0.436022
Epoch 97
Validation prc-auc = 0.451333
Epoch 98
Validation prc-auc = 0.473085
Epoch 99
Loss = 1.1316e-01, PNorm = 53.3831, GNorm = 0.9561, lr_0 = 8.5461e-04
Validation prc-auc = 0.480136
Epoch 100
Validation prc-auc = 0.475265
Epoch 101
Validation prc-auc = 0.453048
Epoch 102
Validation prc-auc = 0.431349
Epoch 103
Validation prc-auc = 0.436086
Epoch 104
Loss = 2.1385e-01, PNorm = 53.6154, GNorm = 0.8009, lr_0 = 8.4730e-04
Validation prc-auc = 0.399305
Epoch 105
Validation prc-auc = 0.419129
Epoch 106
Validation prc-auc = 0.413346
Epoch 107
Validation prc-auc = 0.395232
Epoch 108
Validation prc-auc = 0.345365
Epoch 109
Loss = 7.8520e-02, PNorm = 53.8010, GNorm = 0.7783, lr_0 = 8.4006e-04
Validation prc-auc = 0.413609
Epoch 110
Validation prc-auc = 0.407592
Epoch 111
Validation prc-auc = 0.443663
Epoch 112
Validation prc-auc = 0.453768
Epoch 113
Validation prc-auc = 0.449249
Epoch 114
Loss = 1.0059e-01, PNorm = 54.0013, GNorm = 2.2292, lr_0 = 8.3288e-04
Validation prc-auc = 0.443099
Epoch 115
Validation prc-auc = 0.401118
Epoch 116
Validation prc-auc = 0.431865
Epoch 117
Validation prc-auc = 0.441487
Epoch 118
Validation prc-auc = 0.432746
Epoch 119
Loss = 5.4656e-02, PNorm = 54.1577, GNorm = 0.4393, lr_0 = 8.2576e-04
Validation prc-auc = 0.433863
Epoch 120
Validation prc-auc = 0.432058
Epoch 121
Validation prc-auc = 0.431251
Epoch 122
Validation prc-auc = 0.431821
Epoch 123
Validation prc-auc = 0.432449
Epoch 124
Loss = 9.4336e-02, PNorm = 54.3021, GNorm = 0.5944, lr_0 = 8.1870e-04
Validation prc-auc = 0.423921
Epoch 125
Validation prc-auc = 0.420279
Epoch 126
Validation prc-auc = 0.419465
Epoch 127
Validation prc-auc = 0.424642
Epoch 128
Validation prc-auc = 0.430259
Epoch 129
Loss = 1.1397e-01, PNorm = 54.4690, GNorm = 1.5590, lr_0 = 8.1170e-04
Validation prc-auc = 0.416207
Epoch 130
Validation prc-auc = 0.412144
Epoch 131
Validation prc-auc = 0.409302
Epoch 132
Validation prc-auc = 0.400875
Epoch 133
Validation prc-auc = 0.407573
Epoch 134
Loss = 7.8705e-02, PNorm = 54.6489, GNorm = 1.0873, lr_0 = 8.0476e-04
Validation prc-auc = 0.409692
Epoch 135
Validation prc-auc = 0.401881
Epoch 136
Validation prc-auc = 0.409247
Epoch 137
Validation prc-auc = 0.404821
Epoch 138
Validation prc-auc = 0.410995
Epoch 139
Loss = 5.2359e-02, PNorm = 54.7970, GNorm = 0.5395, lr_0 = 7.9788e-04
Validation prc-auc = 0.402832
Epoch 140
Validation prc-auc = 0.403272
Epoch 141
Validation prc-auc = 0.402907
Epoch 142
Validation prc-auc = 0.398786
Epoch 143
Validation prc-auc = 0.276125
Epoch 144
Loss = 9.8052e-02, PNorm = 54.9177, GNorm = 2.1230, lr_0 = 7.9106e-04
Validation prc-auc = 0.267663
Epoch 145
Validation prc-auc = 0.262434
Epoch 146
Validation prc-auc = 0.386260
Epoch 147
Validation prc-auc = 0.394074
Epoch 148
Validation prc-auc = 0.389355
Epoch 149
Loss = 7.1363e-02, PNorm = 55.0241, GNorm = 1.3778, lr_0 = 7.8430e-04
Validation prc-auc = 0.382560
Epoch 150
Validation prc-auc = 0.381286
Epoch 151
Validation prc-auc = 0.385823
Epoch 152
Validation prc-auc = 0.382422
Epoch 153
Validation prc-auc = 0.390481
Epoch 154
Loss = 3.1806e-02, PNorm = 55.1511, GNorm = 0.4165, lr_0 = 7.7759e-04
Validation prc-auc = 0.399496
Epoch 155
Validation prc-auc = 0.410203
Epoch 156
Validation prc-auc = 0.424900
Epoch 157
Validation prc-auc = 0.421539
Epoch 158
Validation prc-auc = 0.418545
Epoch 159
Loss = 8.8282e-02, PNorm = 55.2705, GNorm = 0.9230, lr_0 = 7.7095e-04
Validation prc-auc = 0.387286
Epoch 160
Validation prc-auc = 0.386261
Epoch 161
Validation prc-auc = 0.373850
Epoch 162
Validation prc-auc = 0.376691
Epoch 163
Validation prc-auc = 0.337527
Epoch 164
Loss = 6.8272e-02, PNorm = 55.3748, GNorm = 0.7301, lr_0 = 7.6436e-04
Validation prc-auc = 0.333544
Epoch 165
Validation prc-auc = 0.333876
Epoch 166
Validation prc-auc = 0.312932
Epoch 167
Validation prc-auc = 0.373854
Epoch 168
Validation prc-auc = 0.364328
Epoch 169
Loss = 4.4339e-02, PNorm = 55.4717, GNorm = 0.6231, lr_0 = 7.5782e-04
Validation prc-auc = 0.385185
Epoch 170
Validation prc-auc = 0.396433
Epoch 171
Validation prc-auc = 0.415174
Epoch 172
Validation prc-auc = 0.393920
Epoch 173
Validation prc-auc = 0.390930
Epoch 174
Loss = 1.9434e-01, PNorm = 55.6024, GNorm = 5.9012, lr_0 = 7.5134e-04
Validation prc-auc = 0.422748
Epoch 175
Validation prc-auc = 0.416440
Epoch 176
Validation prc-auc = 0.380765
Epoch 177
Validation prc-auc = 0.384320
Epoch 178
Validation prc-auc = 0.397973
Epoch 179
Loss = 1.2810e-01, PNorm = 55.8253, GNorm = 4.3200, lr_0 = 7.4492e-04
Validation prc-auc = 0.396759
Epoch 180
Validation prc-auc = 0.406958
Epoch 181
Validation prc-auc = 0.415590
Epoch 182
Validation prc-auc = 0.437223
Epoch 183
Validation prc-auc = 0.437573
Epoch 184
Loss = 3.4877e-02, PNorm = 56.0459, GNorm = 0.5237, lr_0 = 7.3855e-04
Validation prc-auc = 0.437397
Epoch 185
Validation prc-auc = 0.437449
Epoch 186
Validation prc-auc = 0.437456
Epoch 187
Validation prc-auc = 0.429902
Epoch 188
Validation prc-auc = 0.426669
Epoch 189
Loss = 3.9075e-02, PNorm = 56.1923, GNorm = 0.5923, lr_0 = 7.3224e-04
Validation prc-auc = 0.422206
Epoch 190
Validation prc-auc = 0.418663
Epoch 191
Validation prc-auc = 0.414555
Epoch 192
Validation prc-auc = 0.410146
Epoch 193
Validation prc-auc = 0.410254
Epoch 194
Loss = 4.1172e-02, PNorm = 56.2987, GNorm = 0.2806, lr_0 = 7.2598e-04
Validation prc-auc = 0.407855
Epoch 195
Validation prc-auc = 0.412857
Epoch 196
Validation prc-auc = 0.414529
Epoch 197
Validation prc-auc = 0.414657
Epoch 198
Validation prc-auc = 0.408781
Epoch 199
Loss = 1.9195e-02, PNorm = 56.3890, GNorm = 0.1634, lr_0 = 7.1977e-04
Validation prc-auc = 0.411031
Epoch 200
Validation prc-auc = 0.412597
Epoch 201
Validation prc-auc = 0.420391
Epoch 202
Validation prc-auc = 0.420753
Epoch 203
Validation prc-auc = 0.415214
Epoch 204
Loss = 1.0785e-02, PNorm = 56.4822, GNorm = 0.1661, lr_0 = 7.1362e-04
Validation prc-auc = 0.413334
Epoch 205
Validation prc-auc = 0.410247
Epoch 206
Validation prc-auc = 0.414725
Epoch 207
Validation prc-auc = 0.419613
Epoch 208
Validation prc-auc = 0.404826
Epoch 209
Loss = 9.8761e-02, PNorm = 56.5763, GNorm = 1.9259, lr_0 = 7.0752e-04
Validation prc-auc = 0.379177
Epoch 210
Validation prc-auc = 0.397397
Epoch 211
Validation prc-auc = 0.375218
Epoch 212
Validation prc-auc = 0.353529
Epoch 213
Validation prc-auc = 0.343995
Epoch 214
Loss = 5.9820e-02, PNorm = 56.6606, GNorm = 1.2874, lr_0 = 7.0147e-04
Validation prc-auc = 0.339984
Epoch 215
Validation prc-auc = 0.328089
Epoch 216
Validation prc-auc = 0.341685
Epoch 217
Validation prc-auc = 0.350845
Epoch 218
Validation prc-auc = 0.398850
Epoch 219
Loss = 1.2416e-02, PNorm = 56.7543, GNorm = 0.3094, lr_0 = 6.9548e-04
Validation prc-auc = 0.396333
Epoch 220
Validation prc-auc = 0.396964
Epoch 221
Validation prc-auc = 0.400198
Epoch 222
Validation prc-auc = 0.400298
Epoch 223
Validation prc-auc = 0.392377
Epoch 224
Loss = 7.7888e-03, PNorm = 56.8373, GNorm = 0.3882, lr_0 = 6.8953e-04
Validation prc-auc = 0.413119
Epoch 225
Validation prc-auc = 0.413926
Epoch 226
Validation prc-auc = 0.409709
Epoch 227
Validation prc-auc = 0.391750
Epoch 228
Validation prc-auc = 0.394516
Epoch 229
Loss = 5.2666e-02, PNorm = 56.9208, GNorm = 1.0856, lr_0 = 6.8364e-04
Validation prc-auc = 0.408849
Epoch 230
Validation prc-auc = 0.407644
Epoch 231
Validation prc-auc = 0.408111
Epoch 232
Validation prc-auc = 0.409014
Epoch 233
Validation prc-auc = 0.407523
Epoch 234
Loss = 1.2461e-02, PNorm = 57.0095, GNorm = 0.2151, lr_0 = 6.7779e-04
Validation prc-auc = 0.406184
Epoch 235
Validation prc-auc = 0.408468
Epoch 236
Validation prc-auc = 0.407105
Epoch 237
Validation prc-auc = 0.406902
Epoch 238
Validation prc-auc = 0.406142
Epoch 239
Loss = 1.9711e-02, PNorm = 57.0872, GNorm = 0.8912, lr_0 = 6.7200e-04
Validation prc-auc = 0.404077
Epoch 240
Validation prc-auc = 0.385525
Epoch 241
Validation prc-auc = 0.373684
Epoch 242
Validation prc-auc = 0.369785
Epoch 243
Validation prc-auc = 0.372778
Epoch 244
Loss = 4.8927e-02, PNorm = 57.1624, GNorm = 1.5995, lr_0 = 6.6625e-04
Validation prc-auc = 0.371562
Epoch 245
Validation prc-auc = 0.374543
Epoch 246
Validation prc-auc = 0.383631
Epoch 247
Validation prc-auc = 0.384738
Epoch 248
Validation prc-auc = 0.384443
Epoch 249
Loss = 1.2958e-02, PNorm = 57.2468, GNorm = 0.6373, lr_0 = 6.6056e-04
Validation prc-auc = 0.397928
Epoch 250
Validation prc-auc = 0.388900
Epoch 251
Validation prc-auc = 0.356978
Epoch 252
Validation prc-auc = 0.349808
Epoch 253
Validation prc-auc = 0.354942
Epoch 254
Loss = 3.5482e-02, PNorm = 57.3513, GNorm = 0.4502, lr_0 = 6.5491e-04
Validation prc-auc = 0.391112
Epoch 255
Validation prc-auc = 0.393336
Epoch 256
Validation prc-auc = 0.386565
Epoch 257
Validation prc-auc = 0.400395
Epoch 258
Validation prc-auc = 0.420508
Epoch 259
Loss = 3.3330e-02, PNorm = 57.4556, GNorm = 0.3644, lr_0 = 6.4931e-04
Validation prc-auc = 0.421920
Epoch 260
Validation prc-auc = 0.405806
Epoch 261
Validation prc-auc = 0.397592
Epoch 262
Validation prc-auc = 0.378649
Epoch 263
Validation prc-auc = 0.374735
Epoch 264
Loss = 1.4214e-02, PNorm = 57.5624, GNorm = 0.5928, lr_0 = 6.4376e-04
Validation prc-auc = 0.366283
Epoch 265
Validation prc-auc = 0.365982
Epoch 266
Validation prc-auc = 0.363531
Epoch 267
Validation prc-auc = 0.351752
Epoch 268
Validation prc-auc = 0.359281
Epoch 269
Loss = 3.8175e-02, PNorm = 57.6546, GNorm = 1.2915, lr_0 = 6.3826e-04
Validation prc-auc = 0.351772
Epoch 270
Validation prc-auc = 0.342802
Epoch 271
Validation prc-auc = 0.341421
Epoch 272
Validation prc-auc = 0.340093
Epoch 273
Validation prc-auc = 0.348629
Epoch 274
Loss = 1.1911e-02, PNorm = 57.7368, GNorm = 0.3756, lr_0 = 6.3280e-04
Validation prc-auc = 0.372760
Epoch 275
Validation prc-auc = 0.374522
Epoch 276
Validation prc-auc = 0.375881
Epoch 277
Validation prc-auc = 0.382280
Epoch 278
Validation prc-auc = 0.386322
Epoch 279
Loss = 6.9713e-03, PNorm = 57.8018, GNorm = 0.1233, lr_0 = 6.2739e-04
Validation prc-auc = 0.384724
Epoch 280
Validation prc-auc = 0.383747
Epoch 281
Validation prc-auc = 0.383635
Epoch 282
Validation prc-auc = 0.382669
Epoch 283
Validation prc-auc = 0.376375
Epoch 284
Loss = 3.7631e-02, PNorm = 57.8764, GNorm = 0.5813, lr_0 = 6.2203e-04
Validation prc-auc = 0.374318
Epoch 285
Validation prc-auc = 0.384966
Epoch 286
Validation prc-auc = 0.388529
Epoch 287
Validation prc-auc = 0.384247
Epoch 288
Validation prc-auc = 0.386767
Epoch 289
Loss = 4.3584e-02, PNorm = 57.9801, GNorm = 1.1931, lr_0 = 6.1671e-04
Validation prc-auc = 0.392759
Epoch 290
Validation prc-auc = 0.397418
Epoch 291
Validation prc-auc = 0.401619
Epoch 292
Validation prc-auc = 0.401636
Epoch 293
Validation prc-auc = 0.402121
Epoch 294
Loss = 8.5331e-03, PNorm = 58.0795, GNorm = 0.1481, lr_0 = 6.1144e-04
Validation prc-auc = 0.357180
Epoch 295
Validation prc-auc = 0.352297
Epoch 296
Validation prc-auc = 0.350844
Epoch 297
Validation prc-auc = 0.328551
Epoch 298
Validation prc-auc = 0.331717
Epoch 299
Loss = 1.8835e-02, PNorm = 58.1631, GNorm = 0.5248, lr_0 = 6.0621e-04
Validation prc-auc = 0.339868
Model 0 best validation prc-auc = 0.498580 on epoch 39
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.578567
Ensemble test prc-auc = 0.578567
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1000, bias=False)
        (W_h): Linear(in_features=1000, out_features=1000, bias=False)
        (W_o): Linear(in_features=1133, out_features=1000, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,282,301
Moving model to cuda
Epoch 0
Validation prc-auc = 0.074623
Epoch 1
Validation prc-auc = 0.076579
Epoch 2
Validation prc-auc = 0.077400
Epoch 3
Validation prc-auc = 0.080309
Epoch 4
Loss = 8.1939e-01, PNorm = 48.2171, GNorm = 4.3477, lr_0 = 6.5000e-04
Validation prc-auc = 0.087788
Epoch 5
Validation prc-auc = 0.102934
Epoch 6
Validation prc-auc = 0.122356
Epoch 7
Validation prc-auc = 0.131877
Epoch 8
Validation prc-auc = 0.139374
Epoch 9
Loss = 5.9261e-01, PNorm = 48.3846, GNorm = 3.6533, lr_0 = 9.9743e-04
Validation prc-auc = 0.167140
Epoch 10
Validation prc-auc = 0.235697
Epoch 11
Validation prc-auc = 0.235938
Epoch 12
Validation prc-auc = 0.371325
Epoch 13
Validation prc-auc = 0.217646
Epoch 14
Loss = 5.9550e-01, PNorm = 48.6041, GNorm = 1.1746, lr_0 = 9.8890e-04
Validation prc-auc = 0.275767
Epoch 15
Validation prc-auc = 0.230011
Epoch 16
Validation prc-auc = 0.298383
Epoch 17
Validation prc-auc = 0.487129
Epoch 18
Validation prc-auc = 0.336172
Epoch 19
Loss = 5.5439e-01, PNorm = 48.8168, GNorm = 3.8452, lr_0 = 9.8045e-04
Validation prc-auc = 0.412819
Epoch 20
Validation prc-auc = 0.479619
Epoch 21
Validation prc-auc = 0.331904
Epoch 22
Validation prc-auc = 0.400492
Epoch 23
Validation prc-auc = 0.472805
Epoch 24
Loss = 4.9542e-01, PNorm = 49.0723, GNorm = 1.1946, lr_0 = 9.7207e-04
Validation prc-auc = 0.433317
Epoch 25
Validation prc-auc = 0.469758
Epoch 26
Validation prc-auc = 0.492594
Epoch 27
Validation prc-auc = 0.470363
Epoch 28
Validation prc-auc = 0.477056
Epoch 29
Loss = 4.5092e-01, PNorm = 49.3571, GNorm = 6.7919, lr_0 = 9.6376e-04
Validation prc-auc = 0.429368
Epoch 30
Validation prc-auc = 0.467729
Epoch 31
Validation prc-auc = 0.475917
Epoch 32
Validation prc-auc = 0.472678
Epoch 33
Validation prc-auc = 0.471858
Epoch 34
Loss = 4.0659e-01, PNorm = 49.6535, GNorm = 3.2267, lr_0 = 9.5552e-04
Validation prc-auc = 0.474218
Epoch 35
Validation prc-auc = 0.433222
Epoch 36
Validation prc-auc = 0.432757
Epoch 37
Validation prc-auc = 0.423234
Epoch 38
Validation prc-auc = 0.487003
Epoch 39
Loss = 3.2201e-01, PNorm = 49.9575, GNorm = 3.5636, lr_0 = 9.4735e-04
Validation prc-auc = 0.491681
Epoch 40
Validation prc-auc = 0.494216
Epoch 41
Validation prc-auc = 0.474501
Epoch 42
Validation prc-auc = 0.437601
Epoch 43
Validation prc-auc = 0.475400
Epoch 44
Loss = 3.3599e-01, PNorm = 50.2552, GNorm = 3.0611, lr_0 = 9.3925e-04
Validation prc-auc = 0.435055
Epoch 45
Validation prc-auc = 0.434131
Epoch 46
Validation prc-auc = 0.499198
Epoch 47
Validation prc-auc = 0.499025
Epoch 48
Validation prc-auc = 0.428705
Epoch 49
Loss = 3.7870e-01, PNorm = 50.5480, GNorm = 4.0907, lr_0 = 9.3122e-04
Validation prc-auc = 0.429948
Epoch 50
Validation prc-auc = 0.406116
Epoch 51
Validation prc-auc = 0.432087
Epoch 52
Validation prc-auc = 0.449395
Epoch 53
Validation prc-auc = 0.481193
Epoch 54
Loss = 2.5766e-01, PNorm = 50.8442, GNorm = 2.7529, lr_0 = 9.2326e-04
Validation prc-auc = 0.467952
Epoch 55
Validation prc-auc = 0.425032
Epoch 56
Validation prc-auc = 0.454863
Epoch 57
Validation prc-auc = 0.447865
Epoch 58
Validation prc-auc = 0.446393
Epoch 59
Loss = 2.9996e-01, PNorm = 51.1486, GNorm = 3.2446, lr_0 = 9.1537e-04
Validation prc-auc = 0.458202
Epoch 60
Validation prc-auc = 0.439390
Epoch 61
Validation prc-auc = 0.459450
Epoch 62
Validation prc-auc = 0.466284
Epoch 63
Validation prc-auc = 0.444297
Epoch 64
Loss = 2.2258e-01, PNorm = 51.4664, GNorm = 2.9148, lr_0 = 9.0754e-04
Validation prc-auc = 0.412362
Epoch 65
Validation prc-auc = 0.385802
Epoch 66
Validation prc-auc = 0.383593
Epoch 67
Validation prc-auc = 0.445260
Epoch 68
Validation prc-auc = 0.450633
Epoch 69
Loss = 1.2852e-01, PNorm = 51.7814, GNorm = 0.8383, lr_0 = 8.9978e-04
Validation prc-auc = 0.447338
Epoch 70
Validation prc-auc = 0.419616
Epoch 71
Validation prc-auc = 0.437577
Epoch 72
Validation prc-auc = 0.432148
Epoch 73
Validation prc-auc = 0.418931
Epoch 74
Loss = 2.3525e-01, PNorm = 52.0704, GNorm = 4.0466, lr_0 = 8.9209e-04
Validation prc-auc = 0.434368
Epoch 75
Validation prc-auc = 0.441059
Epoch 76
Validation prc-auc = 0.451543
Epoch 77
Validation prc-auc = 0.445468
Epoch 78
Validation prc-auc = 0.427898
Epoch 79
Loss = 2.3178e-01, PNorm = 52.3751, GNorm = 8.8744, lr_0 = 8.8447e-04
Validation prc-auc = 0.428957
Epoch 80
Validation prc-auc = 0.437658
Epoch 81
Validation prc-auc = 0.436459
Epoch 82
Validation prc-auc = 0.361319
Epoch 83
Validation prc-auc = 0.361828
Epoch 84
Loss = 2.0272e-01, PNorm = 52.6613, GNorm = 2.9556, lr_0 = 8.7691e-04
Validation prc-auc = 0.410342
Epoch 85
Validation prc-auc = 0.463103
Epoch 86
Validation prc-auc = 0.459521
Epoch 87
Validation prc-auc = 0.458739
Epoch 88
Validation prc-auc = 0.460888
Epoch 89
Loss = 1.0306e-01, PNorm = 52.9422, GNorm = 0.7633, lr_0 = 8.6941e-04
Validation prc-auc = 0.467836
Epoch 90
Validation prc-auc = 0.455478
Epoch 91
Validation prc-auc = 0.454340
Epoch 92
Validation prc-auc = 0.434598
Epoch 93
Validation prc-auc = 0.433239
Epoch 94
Loss = 1.9207e-01, PNorm = 53.1806, GNorm = 1.5558, lr_0 = 8.6198e-04
Validation prc-auc = 0.449004
Epoch 95
Validation prc-auc = 0.428266
Epoch 96
Validation prc-auc = 0.425562
Epoch 97
Validation prc-auc = 0.441553
Epoch 98
Validation prc-auc = 0.439519
Epoch 99
Loss = 7.8724e-02, PNorm = 53.3798, GNorm = 1.6154, lr_0 = 8.5461e-04
Validation prc-auc = 0.424370
Epoch 100
Validation prc-auc = 0.390331
Epoch 101
Validation prc-auc = 0.400848
Epoch 102
Validation prc-auc = 0.433550
Epoch 103
Validation prc-auc = 0.431860
Epoch 104
Loss = 4.6338e-02, PNorm = 53.5785, GNorm = 0.5898, lr_0 = 8.4730e-04
Validation prc-auc = 0.419404
Epoch 105
Validation prc-auc = 0.370912
Epoch 106
Validation prc-auc = 0.369626
Epoch 107
Validation prc-auc = 0.397570
Epoch 108
Validation prc-auc = 0.435417
Epoch 109
Loss = 7.8054e-02, PNorm = 53.7849, GNorm = 1.7077, lr_0 = 8.4006e-04
Validation prc-auc = 0.444584
Epoch 110
Validation prc-auc = 0.437763
Epoch 111
Validation prc-auc = 0.417383
Epoch 112
Validation prc-auc = 0.398482
Epoch 113
Validation prc-auc = 0.385059
Epoch 114
Loss = 1.6820e-01, PNorm = 53.9831, GNorm = 3.3803, lr_0 = 8.3288e-04
Validation prc-auc = 0.406860
Epoch 115
Validation prc-auc = 0.406956
Epoch 116
Validation prc-auc = 0.422479
Epoch 117
Validation prc-auc = 0.422000
Epoch 118
Validation prc-auc = 0.414844
Epoch 119
Loss = 1.6883e-01, PNorm = 54.1795, GNorm = 0.4305, lr_0 = 8.2576e-04
Validation prc-auc = 0.396506
Epoch 120
Validation prc-auc = 0.388492
Epoch 121
Validation prc-auc = 0.411974
Epoch 122
Validation prc-auc = 0.419737
Epoch 123
Validation prc-auc = 0.421106
Epoch 124
Loss = 8.0441e-02, PNorm = 54.3436, GNorm = 0.7557, lr_0 = 8.1870e-04
Validation prc-auc = 0.423156
Epoch 125
Validation prc-auc = 0.377745
Epoch 126
Validation prc-auc = 0.394816
Epoch 127
Validation prc-auc = 0.387514
Epoch 128
Validation prc-auc = 0.386691
Epoch 129
Loss = 6.5452e-02, PNorm = 54.4886, GNorm = 0.8720, lr_0 = 8.1170e-04
Validation prc-auc = 0.387296
Epoch 130
Validation prc-auc = 0.406469
Epoch 131
Validation prc-auc = 0.341591
Epoch 132
Validation prc-auc = 0.383031
Epoch 133
Validation prc-auc = 0.417025
Epoch 134
Loss = 1.4001e-01, PNorm = 54.6505, GNorm = 0.6039, lr_0 = 8.0476e-04
Validation prc-auc = 0.395206
Epoch 135
Validation prc-auc = 0.425882
Epoch 136
Validation prc-auc = 0.422163
Epoch 137
Validation prc-auc = 0.432580
Epoch 138
Validation prc-auc = 0.435668
Epoch 139
Loss = 7.5422e-02, PNorm = 54.7984, GNorm = 0.7180, lr_0 = 7.9788e-04
Validation prc-auc = 0.418855
Epoch 140
Validation prc-auc = 0.415887
Epoch 141
Validation prc-auc = 0.411841
Epoch 142
Validation prc-auc = 0.406667
Epoch 143
Validation prc-auc = 0.405730
Epoch 144
Loss = 6.7073e-02, PNorm = 54.9453, GNorm = 0.8336, lr_0 = 7.9106e-04
Validation prc-auc = 0.375296
Epoch 145
Validation prc-auc = 0.376132
Epoch 146
Validation prc-auc = 0.401998
Epoch 147
Validation prc-auc = 0.408893
Epoch 148
Validation prc-auc = 0.395133
Epoch 149
Loss = 7.3191e-02, PNorm = 55.0815, GNorm = 2.1793, lr_0 = 7.8430e-04
Validation prc-auc = 0.394687
Epoch 150
Validation prc-auc = 0.393708
Epoch 151
Validation prc-auc = 0.386697
Epoch 152
Validation prc-auc = 0.367867
Epoch 153
Validation prc-auc = 0.367281
Epoch 154
Loss = 5.3633e-02, PNorm = 55.2100, GNorm = 0.2758, lr_0 = 7.7759e-04
Validation prc-auc = 0.376816
Epoch 155
Validation prc-auc = 0.378827
Epoch 156
Validation prc-auc = 0.398550
Epoch 157
Validation prc-auc = 0.415409
Epoch 158
Validation prc-auc = 0.411011
Epoch 159
Loss = 3.4491e-02, PNorm = 55.3179, GNorm = 0.7199, lr_0 = 7.7095e-04
Validation prc-auc = 0.392654
Epoch 160
Validation prc-auc = 0.387421
Epoch 161
Validation prc-auc = 0.372985
Epoch 162
Validation prc-auc = 0.364222
Epoch 163
Validation prc-auc = 0.345005
Epoch 164
Loss = 1.0041e-01, PNorm = 55.4433, GNorm = 1.1538, lr_0 = 7.6436e-04
Validation prc-auc = 0.367318
Epoch 165
Validation prc-auc = 0.377658
Epoch 166
Validation prc-auc = 0.377159
Epoch 167
Validation prc-auc = 0.379125
Epoch 168
Validation prc-auc = 0.379730
Epoch 169
Loss = 9.4535e-02, PNorm = 55.5825, GNorm = 0.8101, lr_0 = 7.5782e-04
Validation prc-auc = 0.394091
Epoch 170
Validation prc-auc = 0.389010
Epoch 171
Validation prc-auc = 0.374439
Epoch 172
Validation prc-auc = 0.367188
Epoch 173
Validation prc-auc = 0.382422
Epoch 174
Loss = 5.8482e-02, PNorm = 55.7346, GNorm = 2.6723, lr_0 = 7.5134e-04
Validation prc-auc = 0.368854
Epoch 175
Validation prc-auc = 0.338493
Epoch 176
Validation prc-auc = 0.329430
Epoch 177
Validation prc-auc = 0.365144
Epoch 178
Validation prc-auc = 0.395573
Epoch 179
Loss = 5.5039e-02, PNorm = 55.8803, GNorm = 0.7892, lr_0 = 7.4492e-04
Validation prc-auc = 0.381819
Epoch 180
Validation prc-auc = 0.382941
Epoch 181
Validation prc-auc = 0.385540
Epoch 182
Validation prc-auc = 0.374508
Epoch 183
Validation prc-auc = 0.376673
Epoch 184
Loss = 3.1537e-02, PNorm = 56.0332, GNorm = 0.1958, lr_0 = 7.3855e-04
Validation prc-auc = 0.345726
Epoch 185
Validation prc-auc = 0.339807
Epoch 186
Validation prc-auc = 0.308482
Epoch 187
Validation prc-auc = 0.296214
Epoch 188
Validation prc-auc = 0.327873
Epoch 189
Loss = 2.2531e-02, PNorm = 56.1781, GNorm = 0.1302, lr_0 = 7.3224e-04
Validation prc-auc = 0.328897
Epoch 190
Validation prc-auc = 0.327197
Epoch 191
Validation prc-auc = 0.374573
Epoch 192
Validation prc-auc = 0.377662
Epoch 193
Validation prc-auc = 0.356508
Epoch 194
Loss = 1.4132e-01, PNorm = 56.3207, GNorm = 1.4172, lr_0 = 7.2598e-04
Validation prc-auc = 0.359689
Epoch 195
Validation prc-auc = 0.318187
Epoch 196
Validation prc-auc = 0.316428
Epoch 197
Validation prc-auc = 0.318305
Epoch 198
Validation prc-auc = 0.329335
Epoch 199
Loss = 2.9317e-02, PNorm = 56.4409, GNorm = 0.9277, lr_0 = 7.1977e-04
Validation prc-auc = 0.363748
Epoch 200
Validation prc-auc = 0.361104
Epoch 201
Validation prc-auc = 0.369580
Epoch 202
Validation prc-auc = 0.367832
Epoch 203
Validation prc-auc = 0.365682
Epoch 204
Loss = 2.7131e-02, PNorm = 56.5562, GNorm = 0.8698, lr_0 = 7.1362e-04
Validation prc-auc = 0.361488
Epoch 205
Validation prc-auc = 0.357524
Epoch 206
Validation prc-auc = 0.348939
Epoch 207
Validation prc-auc = 0.354369
Epoch 208
Validation prc-auc = 0.363231
Epoch 209
Loss = 3.5810e-02, PNorm = 56.6823, GNorm = 0.2626, lr_0 = 7.0752e-04
Validation prc-auc = 0.336488
Epoch 210
Validation prc-auc = 0.354241
Epoch 211
Validation prc-auc = 0.382619
Epoch 212
Validation prc-auc = 0.385791
Epoch 213
Validation prc-auc = 0.388369
Epoch 214
Loss = 8.5955e-02, PNorm = 56.7921, GNorm = 1.1853, lr_0 = 7.0147e-04
Validation prc-auc = 0.387371
Epoch 215
Validation prc-auc = 0.385556
Epoch 216
Validation prc-auc = 0.365645
Epoch 217
Validation prc-auc = 0.357725
Epoch 218
Validation prc-auc = 0.349498
Epoch 219
Loss = 4.3132e-02, PNorm = 56.8776, GNorm = 0.3165, lr_0 = 6.9548e-04
Validation prc-auc = 0.381144
Epoch 220
Validation prc-auc = 0.391453
Epoch 221
Validation prc-auc = 0.379478
Epoch 222
Validation prc-auc = 0.374262
Epoch 223
Validation prc-auc = 0.370544
Epoch 224
Loss = 1.9183e-02, PNorm = 56.9576, GNorm = 0.8081, lr_0 = 6.8953e-04
Validation prc-auc = 0.378674
Epoch 225
Validation prc-auc = 0.381641
Epoch 226
Validation prc-auc = 0.365293
Epoch 227
Validation prc-auc = 0.362451
Epoch 228
Validation prc-auc = 0.372369
Epoch 229
Loss = 3.1472e-02, PNorm = 57.0523, GNorm = 1.0386, lr_0 = 6.8364e-04
Validation prc-auc = 0.396205
Epoch 230
Validation prc-auc = 0.377150
Epoch 231
Validation prc-auc = 0.366343
Epoch 232
Validation prc-auc = 0.372694
Epoch 233
Validation prc-auc = 0.370121
Epoch 234
Loss = 3.0575e-02, PNorm = 57.1688, GNorm = 1.0935, lr_0 = 6.7779e-04
Validation prc-auc = 0.378014
Epoch 235
Validation prc-auc = 0.354546
Epoch 236
Validation prc-auc = 0.308570
Epoch 237
Validation prc-auc = 0.287507
Epoch 238
Validation prc-auc = 0.298825
Epoch 239
Loss = 1.0910e-01, PNorm = 57.3245, GNorm = 2.7910, lr_0 = 6.7200e-04
Validation prc-auc = 0.352076
Epoch 240
Validation prc-auc = 0.394472
Epoch 241
Validation prc-auc = 0.403482
Epoch 242
Validation prc-auc = 0.404213
Epoch 243
Validation prc-auc = 0.423415
Epoch 244
Loss = 6.8446e-02, PNorm = 57.5079, GNorm = 2.3453, lr_0 = 6.6625e-04
Validation prc-auc = 0.421930
Epoch 245
Validation prc-auc = 0.416748
Epoch 246
Validation prc-auc = 0.380946
Epoch 247
Validation prc-auc = 0.376496
Epoch 248
Validation prc-auc = 0.371543
Epoch 249
Loss = 4.2936e-02, PNorm = 57.6353, GNorm = 0.8936, lr_0 = 6.6056e-04
Validation prc-auc = 0.373373
Epoch 250
Validation prc-auc = 0.371141
Epoch 251
Validation prc-auc = 0.383765
Epoch 252
Validation prc-auc = 0.388090
Epoch 253
Validation prc-auc = 0.387144
Epoch 254
Loss = 4.1066e-02, PNorm = 57.7383, GNorm = 1.0382, lr_0 = 6.5491e-04
Validation prc-auc = 0.387429
Epoch 255
Validation prc-auc = 0.394896
Epoch 256
Validation prc-auc = 0.387378
Epoch 257
Validation prc-auc = 0.382802
Epoch 258
Validation prc-auc = 0.352514
Epoch 259
Loss = 1.6808e-02, PNorm = 57.8361, GNorm = 0.2468, lr_0 = 6.4931e-04
Validation prc-auc = 0.331221
Epoch 260
Validation prc-auc = 0.330611
Epoch 261
Validation prc-auc = 0.320741
Epoch 262
Validation prc-auc = 0.320545
Epoch 263
Validation prc-auc = 0.327968
Epoch 264
Loss = 8.4093e-02, PNorm = 57.9124, GNorm = 0.7893, lr_0 = 6.4376e-04
Validation prc-auc = 0.330385
Epoch 265
Validation prc-auc = 0.343842
Epoch 266
Validation prc-auc = 0.350598
Epoch 267
Validation prc-auc = 0.350969
Epoch 268
Validation prc-auc = 0.342703
Epoch 269
Loss = 1.7244e-02, PNorm = 57.9591, GNorm = 0.6752, lr_0 = 6.3826e-04
Validation prc-auc = 0.350190
Epoch 270
Validation prc-auc = 0.356313
Epoch 271
Validation prc-auc = 0.360439
Epoch 272
Validation prc-auc = 0.352294
Epoch 273
Validation prc-auc = 0.349012
Epoch 274
Loss = 8.6102e-03, PNorm = 58.0206, GNorm = 0.3085, lr_0 = 6.3280e-04
Validation prc-auc = 0.343899
Epoch 275
Validation prc-auc = 0.367143
Epoch 276
Validation prc-auc = 0.364193
Epoch 277
Validation prc-auc = 0.360991
Epoch 278
Validation prc-auc = 0.358544
Epoch 279
Loss = 2.7654e-02, PNorm = 58.0904, GNorm = 0.9188, lr_0 = 6.2739e-04
Validation prc-auc = 0.357270
Epoch 280
Validation prc-auc = 0.356040
Epoch 281
Validation prc-auc = 0.358542
Epoch 282
Validation prc-auc = 0.360953
Epoch 283
Validation prc-auc = 0.349685
Epoch 284
Loss = 1.6753e-02, PNorm = 58.1585, GNorm = 0.3410, lr_0 = 6.2203e-04
Validation prc-auc = 0.346214
Epoch 285
Validation prc-auc = 0.340420
Epoch 286
Validation prc-auc = 0.339480
Epoch 287
Validation prc-auc = 0.339948
Epoch 288
Validation prc-auc = 0.342359
Epoch 289
Loss = 7.8377e-03, PNorm = 58.2245, GNorm = 0.2175, lr_0 = 6.1671e-04
Validation prc-auc = 0.349833
Epoch 290
Validation prc-auc = 0.350437
Epoch 291
Validation prc-auc = 0.348704
Epoch 292
Validation prc-auc = 0.350685
Epoch 293
Validation prc-auc = 0.352787
Epoch 294
Loss = 5.2695e-03, PNorm = 58.2663, GNorm = 0.1015, lr_0 = 6.1144e-04
Validation prc-auc = 0.355949
Epoch 295
Validation prc-auc = 0.363150
Epoch 296
Validation prc-auc = 0.374475
Epoch 297
Validation prc-auc = 0.374494
Epoch 298
Validation prc-auc = 0.373452
Epoch 299
Loss = 3.4953e-02, PNorm = 58.3106, GNorm = 1.1312, lr_0 = 6.0621e-04
Validation prc-auc = 0.372727
Model 0 best validation prc-auc = 0.499198 on epoch 46
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.547428
Ensemble test prc-auc = 0.547428
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1000, bias=False)
        (W_h): Linear(in_features=1000, out_features=1000, bias=False)
        (W_o): Linear(in_features=1133, out_features=1000, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,282,301
Moving model to cuda
Epoch 0
Validation prc-auc = 0.074632
Epoch 1
Validation prc-auc = 0.076675
Epoch 2
Validation prc-auc = 0.078228
Epoch 3
Validation prc-auc = 0.080515
Epoch 4
Loss = 7.7504e-01, PNorm = 48.2192, GNorm = 4.3327, lr_0 = 6.5000e-04
Validation prc-auc = 0.089197
Epoch 5
Validation prc-auc = 0.105009
Epoch 6
Validation prc-auc = 0.122063
Epoch 7
Validation prc-auc = 0.129668
Epoch 8
Validation prc-auc = 0.146815
Epoch 9
Loss = 6.5158e-01, PNorm = 48.3721, GNorm = 4.2706, lr_0 = 9.9743e-04
Validation prc-auc = 0.185687
Epoch 10
Validation prc-auc = 0.185011
Epoch 11
Validation prc-auc = 0.256714
Epoch 12
Validation prc-auc = 0.457133
Epoch 13
Validation prc-auc = 0.353650
Epoch 14
Loss = 5.8398e-01, PNorm = 48.5715, GNorm = 2.5075, lr_0 = 9.8890e-04
Validation prc-auc = 0.356565
Epoch 15
Validation prc-auc = 0.466258
Epoch 16
Validation prc-auc = 0.465568
Epoch 17
Validation prc-auc = 0.447957
Epoch 18
Validation prc-auc = 0.422339
Epoch 19
Loss = 4.7819e-01, PNorm = 48.8165, GNorm = 3.7895, lr_0 = 9.8045e-04
Validation prc-auc = 0.454049
Epoch 20
Validation prc-auc = 0.347062
Epoch 21
Validation prc-auc = 0.351670
Epoch 22
Validation prc-auc = 0.368895
Epoch 23
Validation prc-auc = 0.357941
Epoch 24
Loss = 5.6231e-01, PNorm = 49.0565, GNorm = 4.0517, lr_0 = 9.7207e-04
Validation prc-auc = 0.445086
Epoch 25
Validation prc-auc = 0.480972
Epoch 26
Validation prc-auc = 0.367702
Epoch 27
Validation prc-auc = 0.375664
Epoch 28
Validation prc-auc = 0.384955
Epoch 29
Loss = 4.5586e-01, PNorm = 49.3146, GNorm = 1.4439, lr_0 = 9.6376e-04
Validation prc-auc = 0.382161
Epoch 30
Validation prc-auc = 0.384458
Epoch 31
Validation prc-auc = 0.419223
Epoch 32
Validation prc-auc = 0.420522
Epoch 33
Validation prc-auc = 0.463390
Epoch 34
Loss = 3.4613e-01, PNorm = 49.6010, GNorm = 1.9440, lr_0 = 9.5552e-04
Validation prc-auc = 0.451994
Epoch 35
Validation prc-auc = 0.452318
Epoch 36
Validation prc-auc = 0.454397
Epoch 37
Validation prc-auc = 0.364608
Epoch 38
Validation prc-auc = 0.477547
Epoch 39
Loss = 4.0690e-01, PNorm = 49.8757, GNorm = 6.1303, lr_0 = 9.4735e-04
Validation prc-auc = 0.475309
Epoch 40
Validation prc-auc = 0.421268
Epoch 41
Validation prc-auc = 0.499655
Epoch 42
Validation prc-auc = 0.478938
Epoch 43
Validation prc-auc = 0.413445
Epoch 44
Loss = 4.0220e-01, PNorm = 50.1861, GNorm = 3.8319, lr_0 = 9.3925e-04
Validation prc-auc = 0.412871
Epoch 45
Validation prc-auc = 0.442146
Epoch 46
Validation prc-auc = 0.440686
Epoch 47
Validation prc-auc = 0.438144
Epoch 48
Validation prc-auc = 0.444605
Epoch 49
Loss = 2.0902e-01, PNorm = 50.5213, GNorm = 0.8654, lr_0 = 9.3122e-04
Validation prc-auc = 0.466621
Epoch 50
Validation prc-auc = 0.455744
Epoch 51
Validation prc-auc = 0.463670
Epoch 52
Validation prc-auc = 0.477106
Epoch 53
Validation prc-auc = 0.474148
Epoch 54
Loss = 2.9677e-01, PNorm = 50.8710, GNorm = 6.6480, lr_0 = 9.2326e-04
Validation prc-auc = 0.464362
Epoch 55
Validation prc-auc = 0.467706
Epoch 56
Validation prc-auc = 0.449860
Epoch 57
Validation prc-auc = 0.463929
Epoch 58
Validation prc-auc = 0.464977
Epoch 59
Loss = 1.8269e-01, PNorm = 51.2158, GNorm = 2.5900, lr_0 = 9.1537e-04
Validation prc-auc = 0.463891
Epoch 60
Validation prc-auc = 0.461751
Epoch 61
Validation prc-auc = 0.446079
Epoch 62
Validation prc-auc = 0.469106
Epoch 63
Validation prc-auc = 0.461016
Epoch 64
Loss = 1.8290e-01, PNorm = 51.5551, GNorm = 3.1579, lr_0 = 9.0754e-04
Validation prc-auc = 0.459219
Epoch 65
Validation prc-auc = 0.428002
Epoch 66
Validation prc-auc = 0.462804
Epoch 67
Validation prc-auc = 0.460046
Epoch 68
Validation prc-auc = 0.461690
Epoch 69
Loss = 1.9766e-01, PNorm = 51.8735, GNorm = 3.6357, lr_0 = 8.9978e-04
Validation prc-auc = 0.446222
Epoch 70
Validation prc-auc = 0.389000
Epoch 71
Validation prc-auc = 0.378884
Epoch 72
Validation prc-auc = 0.392165
Epoch 73
Validation prc-auc = 0.428069
Epoch 74
Loss = 1.9020e-01, PNorm = 52.1722, GNorm = 1.6327, lr_0 = 8.9209e-04
Validation prc-auc = 0.439986
Epoch 75
Validation prc-auc = 0.436058
Epoch 76
Validation prc-auc = 0.431761
Epoch 77
Validation prc-auc = 0.429173
Epoch 78
Validation prc-auc = 0.450284
Epoch 79
Loss = 9.4855e-02, PNorm = 52.4629, GNorm = 0.6946, lr_0 = 8.8447e-04
Validation prc-auc = 0.459464
Epoch 80
Validation prc-auc = 0.459770
Epoch 81
Validation prc-auc = 0.451048
Epoch 82
Validation prc-auc = 0.458227
Epoch 83
Validation prc-auc = 0.457636
Epoch 84
Loss = 1.9399e-01, PNorm = 52.7187, GNorm = 2.3884, lr_0 = 8.7691e-04
Validation prc-auc = 0.455852
Epoch 85
Validation prc-auc = 0.455957
Epoch 86
Validation prc-auc = 0.441413
Epoch 87
Validation prc-auc = 0.432195
Epoch 88
Validation prc-auc = 0.407700
Epoch 89
Loss = 2.2513e-01, PNorm = 52.9860, GNorm = 1.8511, lr_0 = 8.6941e-04
Validation prc-auc = 0.455059
Epoch 90
Validation prc-auc = 0.474383
Epoch 91
Validation prc-auc = 0.465358
Epoch 92
Validation prc-auc = 0.461539
Epoch 93
Validation prc-auc = 0.461917
Epoch 94
Loss = 2.3942e-01, PNorm = 53.2325, GNorm = 2.6805, lr_0 = 8.6198e-04
Validation prc-auc = 0.458186
Epoch 95
Validation prc-auc = 0.465065
Epoch 96
Validation prc-auc = 0.448726
Epoch 97
Validation prc-auc = 0.416697
Epoch 98
Validation prc-auc = 0.416608
Epoch 99
Loss = 1.5238e-01, PNorm = 53.4756, GNorm = 1.0371, lr_0 = 8.5461e-04
Validation prc-auc = 0.427115
Epoch 100
Validation prc-auc = 0.432829
Epoch 101
Validation prc-auc = 0.445761
Epoch 102
Validation prc-auc = 0.447319
Epoch 103
Validation prc-auc = 0.448078
Epoch 104
Loss = 1.2971e-01, PNorm = 53.7109, GNorm = 1.3149, lr_0 = 8.4730e-04
Validation prc-auc = 0.457828
Epoch 105
Validation prc-auc = 0.468183
Epoch 106
Validation prc-auc = 0.463591
Epoch 107
Validation prc-auc = 0.447578
Epoch 108
Validation prc-auc = 0.432964
Epoch 109
Loss = 6.8022e-02, PNorm = 53.8936, GNorm = 0.9949, lr_0 = 8.4006e-04
Validation prc-auc = 0.427110
Epoch 110
Validation prc-auc = 0.427855
Epoch 111
Validation prc-auc = 0.418316
Epoch 112
Validation prc-auc = 0.409915
Epoch 113
Validation prc-auc = 0.447033
Epoch 114
Loss = 9.0770e-02, PNorm = 54.0745, GNorm = 2.3074, lr_0 = 8.3288e-04
Validation prc-auc = 0.441200
Epoch 115
Validation prc-auc = 0.423057
Epoch 116
Validation prc-auc = 0.423508
Epoch 117
Validation prc-auc = 0.435196
Epoch 118
Validation prc-auc = 0.444081
Epoch 119
Loss = 2.7264e-02, PNorm = 54.2460, GNorm = 0.4985, lr_0 = 8.2576e-04
Validation prc-auc = 0.452753
Epoch 120
Validation prc-auc = 0.458467
Epoch 121
Validation prc-auc = 0.449469
Epoch 122
Validation prc-auc = 0.459306
Epoch 123
Validation prc-auc = 0.451212
Epoch 124
Loss = 5.4366e-02, PNorm = 54.4079, GNorm = 0.3964, lr_0 = 8.1870e-04
Validation prc-auc = 0.450778
Epoch 125
Validation prc-auc = 0.459238
Epoch 126
Validation prc-auc = 0.452077
Epoch 127
Validation prc-auc = 0.427963
Epoch 128
Validation prc-auc = 0.414104
Epoch 129
Loss = 5.1263e-02, PNorm = 54.5632, GNorm = 0.4966, lr_0 = 8.1170e-04
Validation prc-auc = 0.414375
Epoch 130
Validation prc-auc = 0.412044
Epoch 131
Validation prc-auc = 0.414699
Epoch 132
Validation prc-auc = 0.400851
Epoch 133
Validation prc-auc = 0.400977
Epoch 134
Loss = 5.6158e-02, PNorm = 54.7263, GNorm = 0.6013, lr_0 = 8.0476e-04
Validation prc-auc = 0.413787
Epoch 135
Validation prc-auc = 0.423709
Epoch 136
Validation prc-auc = 0.414185
Epoch 137
Validation prc-auc = 0.413777
Epoch 138
Validation prc-auc = 0.404277
Epoch 139
Loss = 5.6459e-02, PNorm = 54.8700, GNorm = 0.5245, lr_0 = 7.9788e-04
Validation prc-auc = 0.423601
Epoch 140
Validation prc-auc = 0.416667
Epoch 141
Validation prc-auc = 0.422286
Epoch 142
Validation prc-auc = 0.426447
Epoch 143
Validation prc-auc = 0.433246
Epoch 144
Loss = 8.8732e-02, PNorm = 55.0152, GNorm = 1.6106, lr_0 = 7.9106e-04
Validation prc-auc = 0.426883
Epoch 145
Validation prc-auc = 0.429099
Epoch 146
Validation prc-auc = 0.444711
Epoch 147
Validation prc-auc = 0.447620
Epoch 148
Validation prc-auc = 0.436799
Epoch 149
Loss = 1.0507e-01, PNorm = 55.1838, GNorm = 1.3334, lr_0 = 7.8430e-04
Validation prc-auc = 0.435578
Epoch 150
Validation prc-auc = 0.422655
Epoch 151
Validation prc-auc = 0.401778
Epoch 152
Validation prc-auc = 0.415439
Epoch 153
Validation prc-auc = 0.408961
Epoch 154
Loss = 6.1925e-02, PNorm = 55.3494, GNorm = 2.5206, lr_0 = 7.7759e-04
Validation prc-auc = 0.407626
Epoch 155
Validation prc-auc = 0.415812
Epoch 156
Validation prc-auc = 0.425428
Epoch 157
Validation prc-auc = 0.432280
Epoch 158
Validation prc-auc = 0.436587
Epoch 159
Loss = 4.8118e-02, PNorm = 55.5099, GNorm = 0.7648, lr_0 = 7.7095e-04
Validation prc-auc = 0.442662
Epoch 160
Validation prc-auc = 0.441373
Epoch 161
Validation prc-auc = 0.427341
Epoch 162
Validation prc-auc = 0.419292
Epoch 163
Validation prc-auc = 0.408339
Epoch 164
Loss = 8.9872e-02, PNorm = 55.6619, GNorm = 2.6732, lr_0 = 7.6436e-04
Validation prc-auc = 0.399984
Epoch 165
Validation prc-auc = 0.353604
Epoch 166
Validation prc-auc = 0.350939
Epoch 167
Validation prc-auc = 0.394268
Epoch 168
Validation prc-auc = 0.384289
Epoch 169
Loss = 3.6057e-02, PNorm = 55.8075, GNorm = 0.3332, lr_0 = 7.5782e-04
Validation prc-auc = 0.401309
Epoch 170
Validation prc-auc = 0.404546
Epoch 171
Validation prc-auc = 0.425233
Epoch 172
Validation prc-auc = 0.429088
Epoch 173
Validation prc-auc = 0.402439
Epoch 174
Loss = 3.4651e-02, PNorm = 55.9378, GNorm = 0.4317, lr_0 = 7.5134e-04
Validation prc-auc = 0.376200
Epoch 175
Validation prc-auc = 0.396093
Epoch 176
Validation prc-auc = 0.368097
Epoch 177
Validation prc-auc = 0.397293
Epoch 178
Validation prc-auc = 0.385933
Epoch 179
Loss = 8.8127e-02, PNorm = 56.0744, GNorm = 2.6462, lr_0 = 7.4492e-04
Validation prc-auc = 0.402862
Epoch 180
Validation prc-auc = 0.414138
Epoch 181
Validation prc-auc = 0.414505
Epoch 182
Validation prc-auc = 0.412466
Epoch 183
Validation prc-auc = 0.411229
Epoch 184
Loss = 1.0048e-01, PNorm = 56.2585, GNorm = 0.4368, lr_0 = 7.3855e-04
Validation prc-auc = 0.427270
Epoch 185
Validation prc-auc = 0.392102
Epoch 186
Validation prc-auc = 0.335270
Epoch 187
Validation prc-auc = 0.323601
Epoch 188
Validation prc-auc = 0.342385
Epoch 189
Loss = 7.2580e-02, PNorm = 56.4339, GNorm = 3.2679, lr_0 = 7.3224e-04
Validation prc-auc = 0.362243
Epoch 190
Validation prc-auc = 0.371207
Epoch 191
Validation prc-auc = 0.390424
Epoch 192
Validation prc-auc = 0.399777
Epoch 193
Validation prc-auc = 0.403163
Epoch 194
Loss = 4.0656e-02, PNorm = 56.5832, GNorm = 0.6561, lr_0 = 7.2598e-04
Validation prc-auc = 0.402672
Epoch 195
Validation prc-auc = 0.406592
Epoch 196
Validation prc-auc = 0.372788
Epoch 197
Validation prc-auc = 0.360218
Epoch 198
Validation prc-auc = 0.367206
Epoch 199
Loss = 5.0726e-02, PNorm = 56.6989, GNorm = 1.9050, lr_0 = 7.1977e-04
Validation prc-auc = 0.409097
Epoch 200
Validation prc-auc = 0.410220
Epoch 201
Validation prc-auc = 0.410507
Epoch 202
Validation prc-auc = 0.415583
Epoch 203
Validation prc-auc = 0.409812
Epoch 204
Loss = 2.5321e-02, PNorm = 56.8203, GNorm = 1.0782, lr_0 = 7.1362e-04
Validation prc-auc = 0.395140
Epoch 205
Validation prc-auc = 0.394238
Epoch 206
Validation prc-auc = 0.397865
Epoch 207
Validation prc-auc = 0.374380
Epoch 208
Validation prc-auc = 0.376299
Epoch 209
Loss = 1.6595e-02, PNorm = 56.9333, GNorm = 0.8240, lr_0 = 7.0752e-04
Validation prc-auc = 0.379405
Epoch 210
Validation prc-auc = 0.385792
Epoch 211
Validation prc-auc = 0.384762
Epoch 212
Validation prc-auc = 0.348865
Epoch 213
Validation prc-auc = 0.391428
Epoch 214
Loss = 1.8315e-02, PNorm = 57.0397, GNorm = 0.4370, lr_0 = 7.0147e-04
Validation prc-auc = 0.388074
Epoch 215
Validation prc-auc = 0.381454
Epoch 216
Validation prc-auc = 0.403118
Epoch 217
Validation prc-auc = 0.397242
Epoch 218
Validation prc-auc = 0.398329
Epoch 219
Loss = 2.1585e-02, PNorm = 57.1486, GNorm = 0.3633, lr_0 = 6.9548e-04
Validation prc-auc = 0.405361
Epoch 220
Validation prc-auc = 0.411098
Epoch 221
Validation prc-auc = 0.406810
Epoch 222
Validation prc-auc = 0.410812
Epoch 223
Validation prc-auc = 0.417215
Epoch 224
Loss = 3.9926e-02, PNorm = 57.2551, GNorm = 1.8561, lr_0 = 6.8953e-04
Validation prc-auc = 0.394977
Epoch 225
Validation prc-auc = 0.389205
Epoch 226
Validation prc-auc = 0.383988
Epoch 227
Validation prc-auc = 0.374708
Epoch 228
Validation prc-auc = 0.372919
Epoch 229
Loss = 3.3292e-02, PNorm = 57.3357, GNorm = 0.5418, lr_0 = 6.8364e-04
Validation prc-auc = 0.371473
Epoch 230
Validation prc-auc = 0.373789
Epoch 231
Validation prc-auc = 0.354942
Epoch 232
Validation prc-auc = 0.354256
Epoch 233
Validation prc-auc = 0.358095
Epoch 234
Loss = 2.3280e-02, PNorm = 57.4257, GNorm = 0.2188, lr_0 = 6.7779e-04
Validation prc-auc = 0.318047
Epoch 235
Validation prc-auc = 0.316282
Epoch 236
Validation prc-auc = 0.327462
Epoch 237
Validation prc-auc = 0.327789
Epoch 238
Validation prc-auc = 0.352235
Epoch 239
Loss = 3.7893e-02, PNorm = 57.4977, GNorm = 0.4464, lr_0 = 6.7200e-04
Validation prc-auc = 0.360301
Epoch 240
Validation prc-auc = 0.362833
Epoch 241
Validation prc-auc = 0.362452
Epoch 242
Validation prc-auc = 0.359284
Epoch 243
Validation prc-auc = 0.359157
Epoch 244
Loss = 1.5565e-02, PNorm = 57.5653, GNorm = 0.8545, lr_0 = 6.6625e-04
Validation prc-auc = 0.356563
Epoch 245
Validation prc-auc = 0.367832
Epoch 246
Validation prc-auc = 0.407249
Epoch 247
Validation prc-auc = 0.397342
Epoch 248
Validation prc-auc = 0.395430
Epoch 249
Loss = 2.3640e-02, PNorm = 57.6348, GNorm = 0.9150, lr_0 = 6.6056e-04
Validation prc-auc = 0.388424
Epoch 250
Validation prc-auc = 0.389242
Epoch 251
Validation prc-auc = 0.393080
Epoch 252
Validation prc-auc = 0.381561
Epoch 253
Validation prc-auc = 0.390194
Epoch 254
Loss = 1.0843e-02, PNorm = 57.7041, GNorm = 0.3249, lr_0 = 6.5491e-04
Validation prc-auc = 0.379759
Epoch 255
Validation prc-auc = 0.357666
Epoch 256
Validation prc-auc = 0.353208
Epoch 257
Validation prc-auc = 0.363481
Epoch 258
Validation prc-auc = 0.371983
Epoch 259
Loss = 5.5917e-02, PNorm = 57.7913, GNorm = 3.4075, lr_0 = 6.4931e-04
Validation prc-auc = 0.367834
Epoch 260
Validation prc-auc = 0.355305
Epoch 261
Validation prc-auc = 0.360936
Epoch 262
Validation prc-auc = 0.386045
Epoch 263
Validation prc-auc = 0.401764
Epoch 264
Loss = 5.7943e-02, PNorm = 57.9148, GNorm = 1.8965, lr_0 = 6.4376e-04
Validation prc-auc = 0.415654
Epoch 265
Validation prc-auc = 0.419844
Epoch 266
Validation prc-auc = 0.402813
Epoch 267
Validation prc-auc = 0.396052
Epoch 268
Validation prc-auc = 0.409525
Epoch 269
Loss = 2.6863e-02, PNorm = 58.0421, GNorm = 0.3608, lr_0 = 6.3826e-04
Validation prc-auc = 0.409134
Epoch 270
Validation prc-auc = 0.414633
Epoch 271
Validation prc-auc = 0.413043
Epoch 272
Validation prc-auc = 0.403448
Epoch 273
Validation prc-auc = 0.396497
Epoch 274
Loss = 5.3221e-02, PNorm = 58.1648, GNorm = 0.9334, lr_0 = 6.3280e-04
Validation prc-auc = 0.396834
Epoch 275
Validation prc-auc = 0.423007
Epoch 276
Validation prc-auc = 0.414712
Epoch 277
Validation prc-auc = 0.391645
Epoch 278
Validation prc-auc = 0.403811
Epoch 279
Loss = 8.8585e-03, PNorm = 58.2592, GNorm = 0.2027, lr_0 = 6.2739e-04
Validation prc-auc = 0.391746
Epoch 280
Validation prc-auc = 0.388824
Epoch 281
Validation prc-auc = 0.369731
Epoch 282
Validation prc-auc = 0.392097
Epoch 283
Validation prc-auc = 0.371541
Epoch 284
Loss = 8.2463e-02, PNorm = 58.3512, GNorm = 1.7322, lr_0 = 6.2203e-04
Validation prc-auc = 0.370955
Epoch 285
Validation prc-auc = 0.389236
Epoch 286
Validation prc-auc = 0.382044
Epoch 287
Validation prc-auc = 0.363356
Epoch 288
Validation prc-auc = 0.356484
Epoch 289
Loss = 7.8699e-03, PNorm = 58.4188, GNorm = 0.2898, lr_0 = 6.1671e-04
Validation prc-auc = 0.340230
Epoch 290
Validation prc-auc = 0.309054
Epoch 291
Validation prc-auc = 0.303417
Epoch 292
Validation prc-auc = 0.243827
Epoch 293
Validation prc-auc = 0.251720
Epoch 294
Loss = 1.1033e-02, PNorm = 58.4827, GNorm = 0.4341, lr_0 = 6.1144e-04
Validation prc-auc = 0.263249
Epoch 295
Validation prc-auc = 0.362216
Epoch 296
Validation prc-auc = 0.380391
Epoch 297
Validation prc-auc = 0.384335
Epoch 298
Validation prc-auc = 0.397813
Epoch 299
Loss = 4.4890e-03, PNorm = 58.5475, GNorm = 0.1208, lr_0 = 6.0621e-04
Validation prc-auc = 0.395754
Model 0 best validation prc-auc = 0.499655 on epoch 41
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.531904
Ensemble test prc-auc = 0.531904
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1000, bias=False)
        (W_h): Linear(in_features=1000, out_features=1000, bias=False)
        (W_o): Linear(in_features=1133, out_features=1000, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,282,301
Moving model to cuda
Epoch 0
Validation prc-auc = 0.074633
Epoch 1
Validation prc-auc = 0.076775
Epoch 2
Validation prc-auc = 0.077266
Epoch 3
Validation prc-auc = 0.080031
Epoch 4
Loss = 7.8864e-01, PNorm = 48.2180, GNorm = 3.1888, lr_0 = 6.5000e-04
Validation prc-auc = 0.087137
Epoch 5
Validation prc-auc = 0.102522
Epoch 6
Validation prc-auc = 0.119392
Epoch 7
Validation prc-auc = 0.129968
Epoch 8
Validation prc-auc = 0.143605
Epoch 9
Loss = 6.1505e-01, PNorm = 48.3696, GNorm = 2.1343, lr_0 = 9.9743e-04
Validation prc-auc = 0.157775
Epoch 10
Validation prc-auc = 0.190525
Epoch 11
Validation prc-auc = 0.366386
Epoch 12
Validation prc-auc = 0.291579
Epoch 13
Validation prc-auc = 0.477590
Epoch 14
Loss = 6.3740e-01, PNorm = 48.5727, GNorm = 2.5990, lr_0 = 9.8890e-04
Validation prc-auc = 0.487142
Epoch 15
Validation prc-auc = 0.473482
Epoch 16
Validation prc-auc = 0.487275
Epoch 17
Validation prc-auc = 0.445125
Epoch 18
Validation prc-auc = 0.349399
Epoch 19
Loss = 5.2818e-01, PNorm = 48.7883, GNorm = 2.3654, lr_0 = 9.8045e-04
Validation prc-auc = 0.452381
Epoch 20
Validation prc-auc = 0.356242
Epoch 21
Validation prc-auc = 0.418167
Epoch 22
Validation prc-auc = 0.494104
Epoch 23
Validation prc-auc = 0.419817
Epoch 24
Loss = 4.5223e-01, PNorm = 49.0263, GNorm = 3.1043, lr_0 = 9.7207e-04
Validation prc-auc = 0.357952
Epoch 25
Validation prc-auc = 0.469903
Epoch 26
Validation prc-auc = 0.450345
Epoch 27
Validation prc-auc = 0.436176
Epoch 28
Validation prc-auc = 0.443947
Epoch 29
Loss = 4.7397e-01, PNorm = 49.3154, GNorm = 6.2392, lr_0 = 9.6376e-04
Validation prc-auc = 0.479762
Epoch 30
Validation prc-auc = 0.446140
Epoch 31
Validation prc-auc = 0.453750
Epoch 32
Validation prc-auc = 0.472748
Epoch 33
Validation prc-auc = 0.492149
Epoch 34
Loss = 3.5806e-01, PNorm = 49.6048, GNorm = 3.4526, lr_0 = 9.5552e-04
Validation prc-auc = 0.448191
Epoch 35
Validation prc-auc = 0.504625
Epoch 36
Validation prc-auc = 0.442263
Epoch 37
Validation prc-auc = 0.463886
Epoch 38
Validation prc-auc = 0.481275
Epoch 39
Loss = 3.6217e-01, PNorm = 49.8866, GNorm = 2.6100, lr_0 = 9.4735e-04
Validation prc-auc = 0.477552
Epoch 40
Validation prc-auc = 0.502519
Epoch 41
Validation prc-auc = 0.506700
Epoch 42
Validation prc-auc = 0.472446
Epoch 43
Validation prc-auc = 0.479283
Epoch 44
Loss = 2.6563e-01, PNorm = 50.2118, GNorm = 3.1489, lr_0 = 9.3925e-04
Validation prc-auc = 0.468595
Epoch 45
Validation prc-auc = 0.492306
Epoch 46
Validation prc-auc = 0.478210
Epoch 47
Validation prc-auc = 0.484119
Epoch 48
Validation prc-auc = 0.472172
Epoch 49
Loss = 2.5339e-01, PNorm = 50.5427, GNorm = 2.4057, lr_0 = 9.3122e-04
Validation prc-auc = 0.458106
Epoch 50
Validation prc-auc = 0.473435
Epoch 51
Validation prc-auc = 0.479840
Epoch 52
Validation prc-auc = 0.468425
Epoch 53
Validation prc-auc = 0.462060
Epoch 54
Loss = 2.3402e-01, PNorm = 50.8827, GNorm = 2.2031, lr_0 = 9.2326e-04
Validation prc-auc = 0.465447
Epoch 55
Validation prc-auc = 0.466060
Epoch 56
Validation prc-auc = 0.452811
Epoch 57
Validation prc-auc = 0.453830
Epoch 58
Validation prc-auc = 0.452187
Epoch 59
Loss = 1.8038e-01, PNorm = 51.2037, GNorm = 1.8915, lr_0 = 9.1537e-04
Validation prc-auc = 0.460034
Epoch 60
Validation prc-auc = 0.440645
Epoch 61
Validation prc-auc = 0.442866
Epoch 62
Validation prc-auc = 0.413851
Epoch 63
Validation prc-auc = 0.439497
Epoch 64
Loss = 2.8007e-01, PNorm = 51.5222, GNorm = 3.5314, lr_0 = 9.0754e-04
Validation prc-auc = 0.468379
Epoch 65
Validation prc-auc = 0.446555
Epoch 66
Validation prc-auc = 0.448451
Epoch 67
Validation prc-auc = 0.444007
Epoch 68
Validation prc-auc = 0.454721
Epoch 69
Loss = 1.6056e-01, PNorm = 51.8224, GNorm = 1.4876, lr_0 = 8.9978e-04
Validation prc-auc = 0.452923
Epoch 70
Validation prc-auc = 0.469958
Epoch 71
Validation prc-auc = 0.483042
Epoch 72
Validation prc-auc = 0.480335
Epoch 73
Validation prc-auc = 0.456538
Epoch 74
Loss = 1.7297e-01, PNorm = 52.0889, GNorm = 3.5624, lr_0 = 8.9209e-04
Validation prc-auc = 0.452037
Epoch 75
Validation prc-auc = 0.439956
Epoch 76
Validation prc-auc = 0.445697
Epoch 77
Validation prc-auc = 0.443133
Epoch 78
Validation prc-auc = 0.448714
Epoch 79
Loss = 1.0999e-01, PNorm = 52.3292, GNorm = 0.6803, lr_0 = 8.8447e-04
Validation prc-auc = 0.458504
Epoch 80
Validation prc-auc = 0.464594
Epoch 81
Validation prc-auc = 0.464181
Epoch 82
Validation prc-auc = 0.437841
Epoch 83
Validation prc-auc = 0.432561
Epoch 84
Loss = 1.3215e-01, PNorm = 52.5467, GNorm = 2.6689, lr_0 = 8.7691e-04
Validation prc-auc = 0.416284
Epoch 85
Validation prc-auc = 0.441322
Epoch 86
Validation prc-auc = 0.473721
Epoch 87
Validation prc-auc = 0.446912
Epoch 88
Validation prc-auc = 0.409374
Epoch 89
Loss = 1.8897e-01, PNorm = 52.7662, GNorm = 3.4638, lr_0 = 8.6941e-04
Validation prc-auc = 0.410254
Epoch 90
Validation prc-auc = 0.419355
Epoch 91
Validation prc-auc = 0.420471
Epoch 92
Validation prc-auc = 0.422744
Epoch 93
Validation prc-auc = 0.429022
Epoch 94
Loss = 1.5761e-01, PNorm = 52.9873, GNorm = 2.5258, lr_0 = 8.6198e-04
Validation prc-auc = 0.430980
Epoch 95
Validation prc-auc = 0.454197
Epoch 96
Validation prc-auc = 0.458039
Epoch 97
Validation prc-auc = 0.447977
Epoch 98
Validation prc-auc = 0.440813
Epoch 99
Loss = 1.6331e-01, PNorm = 53.1855, GNorm = 2.0332, lr_0 = 8.5461e-04
Validation prc-auc = 0.398274
Epoch 100
Validation prc-auc = 0.391034
Epoch 101
Validation prc-auc = 0.422121
Epoch 102
Validation prc-auc = 0.426634
Epoch 103
Validation prc-auc = 0.409464
Epoch 104
Loss = 5.4720e-02, PNorm = 53.4022, GNorm = 1.3916, lr_0 = 8.4730e-04
Validation prc-auc = 0.410969
Epoch 105
Validation prc-auc = 0.423534
Epoch 106
Validation prc-auc = 0.431002
Epoch 107
Validation prc-auc = 0.435732
Epoch 108
Validation prc-auc = 0.451507
Epoch 109
Loss = 6.6696e-02, PNorm = 53.6168, GNorm = 0.6909, lr_0 = 8.4006e-04
Validation prc-auc = 0.437618
Epoch 110
Validation prc-auc = 0.378420
Epoch 111
Validation prc-auc = 0.375589
Epoch 112
Validation prc-auc = 0.406650
Epoch 113
Validation prc-auc = 0.418271
Epoch 114
Loss = 1.0243e-01, PNorm = 53.7890, GNorm = 2.9960, lr_0 = 8.3288e-04
Validation prc-auc = 0.408139
Epoch 115
Validation prc-auc = 0.416493
Epoch 116
Validation prc-auc = 0.414800
Epoch 117
Validation prc-auc = 0.410399
Epoch 118
Validation prc-auc = 0.398800
Epoch 119
Loss = 6.2527e-02, PNorm = 53.9476, GNorm = 1.2777, lr_0 = 8.2576e-04
Validation prc-auc = 0.402380
Epoch 120
Validation prc-auc = 0.420689
Epoch 121
Validation prc-auc = 0.424211
Epoch 122
Validation prc-auc = 0.419748
Epoch 123
Validation prc-auc = 0.410649
Epoch 124
Loss = 1.5242e-01, PNorm = 54.1029, GNorm = 2.1878, lr_0 = 8.1870e-04
Validation prc-auc = 0.446554
Epoch 125
Validation prc-auc = 0.442477
Epoch 126
Validation prc-auc = 0.407675
Epoch 127
Validation prc-auc = 0.397813
Epoch 128
Validation prc-auc = 0.371627
Epoch 129
Loss = 1.0868e-01, PNorm = 54.2527, GNorm = 1.6867, lr_0 = 8.1170e-04
Validation prc-auc = 0.364425
Epoch 130
Validation prc-auc = 0.370814
Epoch 131
Validation prc-auc = 0.377485
Epoch 132
Validation prc-auc = 0.399541
Epoch 133
Validation prc-auc = 0.403830
Epoch 134
Loss = 3.2368e-02, PNorm = 54.4104, GNorm = 0.4085, lr_0 = 8.0476e-04
Validation prc-auc = 0.408143
Epoch 135
Validation prc-auc = 0.415498
Epoch 136
Validation prc-auc = 0.416899
Epoch 137
Validation prc-auc = 0.412106
Epoch 138
Validation prc-auc = 0.403994
Epoch 139
Loss = 1.3017e-01, PNorm = 54.5485, GNorm = 1.3909, lr_0 = 7.9788e-04
Validation prc-auc = 0.418975
Epoch 140
Validation prc-auc = 0.299013
Epoch 141
Validation prc-auc = 0.339681
Epoch 142
Validation prc-auc = 0.440898
Epoch 143
Validation prc-auc = 0.445058
Epoch 144
Loss = 4.5210e-02, PNorm = 54.6743, GNorm = 1.3324, lr_0 = 7.9106e-04
Validation prc-auc = 0.423026
Epoch 145
Validation prc-auc = 0.424214
Epoch 146
Validation prc-auc = 0.432985
Epoch 147
Validation prc-auc = 0.433746
Epoch 148
Validation prc-auc = 0.427160
Epoch 149
Loss = 3.9987e-02, PNorm = 54.8168, GNorm = 1.5242, lr_0 = 7.8430e-04
Validation prc-auc = 0.420045
Epoch 150
Validation prc-auc = 0.418079
Epoch 151
Validation prc-auc = 0.393348
Epoch 152
Validation prc-auc = 0.401838
Epoch 153
Validation prc-auc = 0.420541
Epoch 154
Loss = 1.3783e-01, PNorm = 54.9636, GNorm = 5.6991, lr_0 = 7.7759e-04
Validation prc-auc = 0.417065
Epoch 155
Validation prc-auc = 0.415290
Epoch 156
Validation prc-auc = 0.371303
Epoch 157
Validation prc-auc = 0.371101
Epoch 158
Validation prc-auc = 0.392408
Epoch 159
Loss = 1.0607e-01, PNorm = 55.1166, GNorm = 3.0223, lr_0 = 7.7095e-04
Validation prc-auc = 0.414330
Epoch 160
Validation prc-auc = 0.435122
Epoch 161
Validation prc-auc = 0.411956
Epoch 162
Validation prc-auc = 0.386765
Epoch 163
Validation prc-auc = 0.382666
Epoch 164
Loss = 3.7131e-02, PNorm = 55.2441, GNorm = 0.7653, lr_0 = 7.6436e-04
Validation prc-auc = 0.375068
Epoch 165
Validation prc-auc = 0.374390
Epoch 166
Validation prc-auc = 0.380123
Epoch 167
Validation prc-auc = 0.393767
Epoch 168
Validation prc-auc = 0.393251
Epoch 169
Loss = 3.0718e-02, PNorm = 55.3649, GNorm = 0.6459, lr_0 = 7.5782e-04
Validation prc-auc = 0.391830
Epoch 170
Validation prc-auc = 0.399514
Epoch 171
Validation prc-auc = 0.392691
Epoch 172
Validation prc-auc = 0.396407
Epoch 173
Validation prc-auc = 0.379198
Epoch 174
Loss = 5.4494e-02, PNorm = 55.4711, GNorm = 1.8456, lr_0 = 7.5134e-04
Validation prc-auc = 0.372657
Epoch 175
Validation prc-auc = 0.377981
Epoch 176
Validation prc-auc = 0.371626
Epoch 177
Validation prc-auc = 0.379980
Epoch 178
Validation prc-auc = 0.389015
Epoch 179
Loss = 4.1463e-02, PNorm = 55.5973, GNorm = 1.2375, lr_0 = 7.4492e-04
Validation prc-auc = 0.393837
Epoch 180
Validation prc-auc = 0.390551
Epoch 181
Validation prc-auc = 0.396359
Epoch 182
Validation prc-auc = 0.401860
Epoch 183
Validation prc-auc = 0.405028
Epoch 184
Loss = 2.5228e-02, PNorm = 55.7111, GNorm = 0.2774, lr_0 = 7.3855e-04
Validation prc-auc = 0.425973
Epoch 185
Validation prc-auc = 0.379860
Epoch 186
Validation prc-auc = 0.383339
Epoch 187
Validation prc-auc = 0.382755
Epoch 188
Validation prc-auc = 0.380278
Epoch 189
Loss = 1.4686e-02, PNorm = 55.8124, GNorm = 0.8453, lr_0 = 7.3224e-04
Validation prc-auc = 0.377865
Epoch 190
Validation prc-auc = 0.390570
Epoch 191
Validation prc-auc = 0.392080
Epoch 192
Validation prc-auc = 0.397441
Epoch 193
Validation prc-auc = 0.404565
Epoch 194
Loss = 2.2493e-02, PNorm = 55.9065, GNorm = 0.4238, lr_0 = 7.2598e-04
Validation prc-auc = 0.369160
Epoch 195
Validation prc-auc = 0.320270
Epoch 196
Validation prc-auc = 0.319448
Epoch 197
Validation prc-auc = 0.317963
Epoch 198
Validation prc-auc = 0.318278
Epoch 199
Loss = 8.6507e-03, PNorm = 55.9816, GNorm = 0.2100, lr_0 = 7.1977e-04
Validation prc-auc = 0.339209
Epoch 200
Validation prc-auc = 0.360425
Epoch 201
Validation prc-auc = 0.369076
Epoch 202
Validation prc-auc = 0.399549
Epoch 203
Validation prc-auc = 0.396001
Epoch 204
Loss = 1.4997e-02, PNorm = 56.0743, GNorm = 0.1130, lr_0 = 7.1362e-04
Validation prc-auc = 0.406017
Epoch 205
Validation prc-auc = 0.404875
Epoch 206
Validation prc-auc = 0.402900
Epoch 207
Validation prc-auc = 0.391169
Epoch 208
Validation prc-auc = 0.390139
Epoch 209
Loss = 1.0140e-02, PNorm = 56.1518, GNorm = 0.3832, lr_0 = 7.0752e-04
Validation prc-auc = 0.389665
Epoch 210
Validation prc-auc = 0.386979
Epoch 211
Validation prc-auc = 0.384611
Epoch 212
Validation prc-auc = 0.386161
Epoch 213
Validation prc-auc = 0.379403
Epoch 214
Loss = 6.7222e-02, PNorm = 56.2360, GNorm = 1.9211, lr_0 = 7.0147e-04
Validation prc-auc = 0.401913
Epoch 215
Validation prc-auc = 0.393279
Epoch 216
Validation prc-auc = 0.382992
Epoch 217
Validation prc-auc = 0.377586
Epoch 218
Validation prc-auc = 0.325269
Epoch 219
Loss = 3.8173e-02, PNorm = 56.3207, GNorm = 0.3424, lr_0 = 6.9548e-04
Validation prc-auc = 0.325848
Epoch 220
Validation prc-auc = 0.320865
Epoch 221
Validation prc-auc = 0.342294
Epoch 222
Validation prc-auc = 0.378545
Epoch 223
Validation prc-auc = 0.403221
Epoch 224
Loss = 7.3236e-03, PNorm = 56.4096, GNorm = 0.1720, lr_0 = 6.8953e-04
Validation prc-auc = 0.400829
Epoch 225
Validation prc-auc = 0.388933
Epoch 226
Validation prc-auc = 0.409551
Epoch 227
Validation prc-auc = 0.404994
Epoch 228
Validation prc-auc = 0.378369
Epoch 229
Loss = 6.8088e-03, PNorm = 56.4910, GNorm = 0.4426, lr_0 = 6.8364e-04
Validation prc-auc = 0.367519
Epoch 230
Validation prc-auc = 0.371775
Epoch 231
Validation prc-auc = 0.395334
Epoch 232
Validation prc-auc = 0.347013
Epoch 233
Validation prc-auc = 0.338896
Epoch 234
Loss = 8.5771e-02, PNorm = 56.6128, GNorm = 4.0125, lr_0 = 6.7779e-04
Validation prc-auc = 0.370829
Epoch 235
Validation prc-auc = 0.390176
Epoch 236
Validation prc-auc = 0.393412
Epoch 237
Validation prc-auc = 0.373704
Epoch 238
Validation prc-auc = 0.375614
Epoch 239
Loss = 8.8116e-02, PNorm = 56.7496, GNorm = 2.9200, lr_0 = 6.7200e-04
Validation prc-auc = 0.377491
Epoch 240
Validation prc-auc = 0.371771
Epoch 241
Validation prc-auc = 0.366200
Epoch 242
Validation prc-auc = 0.360211
Epoch 243
Validation prc-auc = 0.370927
Epoch 244
Loss = 1.7951e-02, PNorm = 56.8843, GNorm = 0.3729, lr_0 = 6.6625e-04
Validation prc-auc = 0.365234
Epoch 245
Validation prc-auc = 0.364494
Epoch 246
Validation prc-auc = 0.366776
Epoch 247
Validation prc-auc = 0.370712
Epoch 248
Validation prc-auc = 0.365062
Epoch 249
Loss = 1.4042e-02, PNorm = 56.9889, GNorm = 0.1032, lr_0 = 6.6056e-04
Validation prc-auc = 0.364583
Epoch 250
Validation prc-auc = 0.358796
Epoch 251
Validation prc-auc = 0.361039
Epoch 252
Validation prc-auc = 0.361490
Epoch 253
Validation prc-auc = 0.351076
Epoch 254
Loss = 1.1726e-02, PNorm = 57.0982, GNorm = 0.2360, lr_0 = 6.5491e-04
Validation prc-auc = 0.345389
Epoch 255
Validation prc-auc = 0.350488
Epoch 256
Validation prc-auc = 0.368440
Epoch 257
Validation prc-auc = 0.380203
Epoch 258
Validation prc-auc = 0.362564
Epoch 259
Loss = 1.3150e-02, PNorm = 57.2056, GNorm = 0.3089, lr_0 = 6.4931e-04
Validation prc-auc = 0.361594
Epoch 260
Validation prc-auc = 0.361062
Epoch 261
Validation prc-auc = 0.370860
Epoch 262
Validation prc-auc = 0.387119
Epoch 263
Validation prc-auc = 0.381290
Epoch 264
Loss = 7.8288e-03, PNorm = 57.3034, GNorm = 0.2352, lr_0 = 6.4376e-04
Validation prc-auc = 0.376204
Epoch 265
Validation prc-auc = 0.371618
Epoch 266
Validation prc-auc = 0.364517
Epoch 267
Validation prc-auc = 0.330712
Epoch 268
Validation prc-auc = 0.326835
Epoch 269
Loss = 2.7205e-02, PNorm = 57.4056, GNorm = 1.4467, lr_0 = 6.3826e-04
Validation prc-auc = 0.321473
Epoch 270
Validation prc-auc = 0.332773
Epoch 271
Validation prc-auc = 0.344606
Epoch 272
Validation prc-auc = 0.347192
Epoch 273
Validation prc-auc = 0.352940
Epoch 274
Loss = 3.9504e-02, PNorm = 57.4879, GNorm = 1.3724, lr_0 = 6.3280e-04
Validation prc-auc = 0.381380
Epoch 275
Validation prc-auc = 0.380707
Epoch 276
Validation prc-auc = 0.379618
Epoch 277
Validation prc-auc = 0.382191
Epoch 278
Validation prc-auc = 0.379184
Epoch 279
Loss = 1.1145e-02, PNorm = 57.5615, GNorm = 0.1128, lr_0 = 6.2739e-04
Validation prc-auc = 0.348400
Epoch 280
Validation prc-auc = 0.344354
Epoch 281
Validation prc-auc = 0.369922
Epoch 282
Validation prc-auc = 0.358931
Epoch 283
Validation prc-auc = 0.356400
Epoch 284
Loss = 7.9237e-03, PNorm = 57.6227, GNorm = 0.1706, lr_0 = 6.2203e-04
Validation prc-auc = 0.354336
Epoch 285
Validation prc-auc = 0.349572
Epoch 286
Validation prc-auc = 0.351665
Epoch 287
Validation prc-auc = 0.359496
Epoch 288
Validation prc-auc = 0.360392
Epoch 289
Loss = 1.3503e-02, PNorm = 57.6734, GNorm = 0.7905, lr_0 = 6.1671e-04
Validation prc-auc = 0.359712
Epoch 290
Validation prc-auc = 0.350652
Epoch 291
Validation prc-auc = 0.345619
Epoch 292
Validation prc-auc = 0.347677
Epoch 293
Validation prc-auc = 0.356763
Epoch 294
Loss = 7.9010e-03, PNorm = 57.7290, GNorm = 0.1983, lr_0 = 6.1144e-04
Validation prc-auc = 0.369298
Epoch 295
Validation prc-auc = 0.368580
Epoch 296
Validation prc-auc = 0.347658
Epoch 297
Validation prc-auc = 0.342189
Epoch 298
Validation prc-auc = 0.340135
Epoch 299
Loss = 1.2349e-02, PNorm = 57.7808, GNorm = 0.1515, lr_0 = 6.0621e-04
Validation prc-auc = 0.352329
Model 0 best validation prc-auc = 0.506700 on epoch 41
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.557464
Ensemble test prc-auc = 0.557464
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1000, bias=False)
        (W_h): Linear(in_features=1000, out_features=1000, bias=False)
        (W_o): Linear(in_features=1133, out_features=1000, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,282,301
Moving model to cuda
Epoch 0
Validation prc-auc = 0.074528
Epoch 1
Validation prc-auc = 0.077457
Epoch 2
Validation prc-auc = 0.077127
Epoch 3
Validation prc-auc = 0.079233
Epoch 4
Loss = 8.0980e-01, PNorm = 48.2154, GNorm = 7.2934, lr_0 = 6.5000e-04
Validation prc-auc = 0.083271
Epoch 5
Validation prc-auc = 0.094349
Epoch 6
Validation prc-auc = 0.113439
Epoch 7
Validation prc-auc = 0.122667
Epoch 8
Validation prc-auc = 0.133886
Epoch 9
Loss = 7.1284e-01, PNorm = 48.3622, GNorm = 2.1735, lr_0 = 9.9743e-04
Validation prc-auc = 0.149424
Epoch 10
Validation prc-auc = 0.202290
Epoch 11
Validation prc-auc = 0.190732
Epoch 12
Validation prc-auc = 0.242705
Epoch 13
Validation prc-auc = 0.401049
Epoch 14
Loss = 5.2954e-01, PNorm = 48.5943, GNorm = 1.4373, lr_0 = 9.8890e-04
Validation prc-auc = 0.418551
Epoch 15
Validation prc-auc = 0.498632
Epoch 16
Validation prc-auc = 0.445619
Epoch 17
Validation prc-auc = 0.441263
Epoch 18
Validation prc-auc = 0.444526
Epoch 19
Loss = 4.9651e-01, PNorm = 48.7952, GNorm = 3.9494, lr_0 = 9.8045e-04
Validation prc-auc = 0.370941
Epoch 20
Validation prc-auc = 0.361229
Epoch 21
Validation prc-auc = 0.365360
Epoch 22
Validation prc-auc = 0.457320
Epoch 23
Validation prc-auc = 0.477694
Epoch 24
Loss = 4.7659e-01, PNorm = 49.0319, GNorm = 1.7362, lr_0 = 9.7207e-04
Validation prc-auc = 0.527872
Epoch 25
Validation prc-auc = 0.504507
Epoch 26
Validation prc-auc = 0.446770
Epoch 27
Validation prc-auc = 0.478960
Epoch 28
Validation prc-auc = 0.458839
Epoch 29
Loss = 3.6754e-01, PNorm = 49.2964, GNorm = 2.2744, lr_0 = 9.6376e-04
Validation prc-auc = 0.371607
Epoch 30
Validation prc-auc = 0.362260
Epoch 31
Validation prc-auc = 0.362100
Epoch 32
Validation prc-auc = 0.378904
Epoch 33
Validation prc-auc = 0.375468
Epoch 34
Loss = 3.9391e-01, PNorm = 49.5773, GNorm = 2.3053, lr_0 = 9.5552e-04
Validation prc-auc = 0.454132
Epoch 35
Validation prc-auc = 0.487088
Epoch 36
Validation prc-auc = 0.449193
Epoch 37
Validation prc-auc = 0.487533
Epoch 38
Validation prc-auc = 0.442567
Epoch 39
Loss = 3.2674e-01, PNorm = 49.8036, GNorm = 2.2043, lr_0 = 9.4735e-04
Validation prc-auc = 0.435882
Epoch 40
Validation prc-auc = 0.408857
Epoch 41
Validation prc-auc = 0.405673
Epoch 42
Validation prc-auc = 0.476382
Epoch 43
Validation prc-auc = 0.429085
Epoch 44
Loss = 2.5949e-01, PNorm = 50.0804, GNorm = 3.5688, lr_0 = 9.3925e-04
Validation prc-auc = 0.450724
Epoch 45
Validation prc-auc = 0.435781
Epoch 46
Validation prc-auc = 0.469455
Epoch 47
Validation prc-auc = 0.467557
Epoch 48
Validation prc-auc = 0.403029
Epoch 49
Loss = 2.7528e-01, PNorm = 50.3767, GNorm = 3.1869, lr_0 = 9.3122e-04
Validation prc-auc = 0.431010
Epoch 50
Validation prc-auc = 0.465857
Epoch 51
Validation prc-auc = 0.443344
Epoch 52
Validation prc-auc = 0.438084
Epoch 53
Validation prc-auc = 0.472538
Epoch 54
Loss = 2.9319e-01, PNorm = 50.6588, GNorm = 2.7636, lr_0 = 9.2326e-04
Validation prc-auc = 0.469977
Epoch 55
Validation prc-auc = 0.477829
Epoch 56
Validation prc-auc = 0.428508
Epoch 57
Validation prc-auc = 0.436999
Epoch 58
Validation prc-auc = 0.418599
Epoch 59
Loss = 3.3863e-01, PNorm = 50.9706, GNorm = 8.1208, lr_0 = 9.1537e-04
Validation prc-auc = 0.379383
Epoch 60
Validation prc-auc = 0.432709
Epoch 61
Validation prc-auc = 0.435466
Epoch 62
Validation prc-auc = 0.389165
Epoch 63
Validation prc-auc = 0.380689
Epoch 64
Loss = 1.9018e-01, PNorm = 51.2623, GNorm = 1.1240, lr_0 = 9.0754e-04
Validation prc-auc = 0.383937
Epoch 65
Validation prc-auc = 0.432921
Epoch 66
Validation prc-auc = 0.434803
Epoch 67
Validation prc-auc = 0.405231
Epoch 68
Validation prc-auc = 0.399826
Epoch 69
Loss = 2.3614e-01, PNorm = 51.5523, GNorm = 5.0876, lr_0 = 8.9978e-04
Validation prc-auc = 0.451691
Epoch 70
Validation prc-auc = 0.464386
Epoch 71
Validation prc-auc = 0.451146
Epoch 72
Validation prc-auc = 0.433819
Epoch 73
Validation prc-auc = 0.409398
Epoch 74
Loss = 1.5330e-01, PNorm = 51.8246, GNorm = 1.1784, lr_0 = 8.9209e-04
Validation prc-auc = 0.409300
Epoch 75
Validation prc-auc = 0.452120
Epoch 76
Validation prc-auc = 0.459159
Epoch 77
Validation prc-auc = 0.383169
Epoch 78
Validation prc-auc = 0.415148
Epoch 79
Loss = 2.1562e-01, PNorm = 52.1007, GNorm = 2.5692, lr_0 = 8.8447e-04
Validation prc-auc = 0.404384
Epoch 80
Validation prc-auc = 0.392707
Epoch 81
Validation prc-auc = 0.385833
Epoch 82
Validation prc-auc = 0.407005
Epoch 83
Validation prc-auc = 0.422399
Epoch 84
Loss = 3.1610e-01, PNorm = 52.3712, GNorm = 3.5653, lr_0 = 8.7691e-04
Validation prc-auc = 0.442644
Epoch 85
Validation prc-auc = 0.448797
Epoch 86
Validation prc-auc = 0.444664
Epoch 87
Validation prc-auc = 0.439827
Epoch 88
Validation prc-auc = 0.445651
Epoch 89
Loss = 7.1619e-02, PNorm = 52.6255, GNorm = 0.7299, lr_0 = 8.6941e-04
Validation prc-auc = 0.447407
Epoch 90
Validation prc-auc = 0.451423
Epoch 91
Validation prc-auc = 0.444269
Epoch 92
Validation prc-auc = 0.440525
Epoch 93
Validation prc-auc = 0.447973
Epoch 94
Loss = 8.4853e-02, PNorm = 52.8395, GNorm = 1.9045, lr_0 = 8.6198e-04
Validation prc-auc = 0.438612
Epoch 95
Validation prc-auc = 0.446027
Epoch 96
Validation prc-auc = 0.438062
Epoch 97
Validation prc-auc = 0.403085
Epoch 98
Validation prc-auc = 0.399794
Epoch 99
Loss = 1.1146e-01, PNorm = 53.0372, GNorm = 3.2845, lr_0 = 8.5461e-04
Validation prc-auc = 0.392306
Epoch 100
Validation prc-auc = 0.403132
Epoch 101
Validation prc-auc = 0.414027
Epoch 102
Validation prc-auc = 0.391648
Epoch 103
Validation prc-auc = 0.418640
Epoch 104
Loss = 9.0429e-02, PNorm = 53.2307, GNorm = 0.6460, lr_0 = 8.4730e-04
Validation prc-auc = 0.418839
Epoch 105
Validation prc-auc = 0.410413
Epoch 106
Validation prc-auc = 0.433843
Epoch 107
Validation prc-auc = 0.387097
Epoch 108
Validation prc-auc = 0.375996
Epoch 109
Loss = 7.7565e-02, PNorm = 53.4109, GNorm = 2.0703, lr_0 = 8.4006e-04
Validation prc-auc = 0.371034
Epoch 110
Validation prc-auc = 0.395216
Epoch 111
Validation prc-auc = 0.352090
Epoch 112
Validation prc-auc = 0.346145
Epoch 113
Validation prc-auc = 0.344864
Epoch 114
Loss = 1.1279e-01, PNorm = 53.5988, GNorm = 1.9739, lr_0 = 8.3288e-04
Validation prc-auc = 0.343957
Epoch 115
Validation prc-auc = 0.350688
Epoch 116
Validation prc-auc = 0.359047
Epoch 117
Validation prc-auc = 0.382083
Epoch 118
Validation prc-auc = 0.430273
Epoch 119
Loss = 8.0096e-02, PNorm = 53.7724, GNorm = 3.8675, lr_0 = 8.2576e-04
Validation prc-auc = 0.419404
Epoch 120
Validation prc-auc = 0.362600
Epoch 121
Validation prc-auc = 0.438122
Epoch 122
Validation prc-auc = 0.452878
Epoch 123
Validation prc-auc = 0.447606
Epoch 124
Loss = 1.2632e-01, PNorm = 53.9553, GNorm = 1.2678, lr_0 = 8.1870e-04
Validation prc-auc = 0.397277
Epoch 125
Validation prc-auc = 0.397347
Epoch 126
Validation prc-auc = 0.392607
Epoch 127
Validation prc-auc = 0.356647
Epoch 128
Validation prc-auc = 0.371548
Epoch 129
Loss = 9.9561e-02, PNorm = 54.1441, GNorm = 3.0441, lr_0 = 8.1170e-04
Validation prc-auc = 0.388568
Epoch 130
Validation prc-auc = 0.409255
Epoch 131
Validation prc-auc = 0.431552
Epoch 132
Validation prc-auc = 0.442608
Epoch 133
Validation prc-auc = 0.429688
Epoch 134
Loss = 8.2570e-02, PNorm = 54.3202, GNorm = 1.2291, lr_0 = 8.0476e-04
Validation prc-auc = 0.433226
Epoch 135
Validation prc-auc = 0.423979
Epoch 136
Validation prc-auc = 0.416722
Epoch 137
Validation prc-auc = 0.403698
Epoch 138
Validation prc-auc = 0.373401
Epoch 139
Loss = 1.5288e-01, PNorm = 54.4713, GNorm = 0.5030, lr_0 = 7.9788e-04
Validation prc-auc = 0.370483
Epoch 140
Validation prc-auc = 0.387156
Epoch 141
Validation prc-auc = 0.343817
Epoch 142
Validation prc-auc = 0.348232
Epoch 143
Validation prc-auc = 0.374104
Epoch 144
Loss = 8.7358e-02, PNorm = 54.5797, GNorm = 1.2775, lr_0 = 7.9106e-04
Validation prc-auc = 0.393025
Epoch 145
Validation prc-auc = 0.415623
Epoch 146
Validation prc-auc = 0.428002
Epoch 147
Validation prc-auc = 0.425941
Epoch 148
Validation prc-auc = 0.408452
Epoch 149
Loss = 1.0363e-01, PNorm = 54.6915, GNorm = 1.3076, lr_0 = 7.8430e-04
Validation prc-auc = 0.416376
Epoch 150
Validation prc-auc = 0.418172
Epoch 151
Validation prc-auc = 0.411634
Epoch 152
Validation prc-auc = 0.402209
Epoch 153
Validation prc-auc = 0.403346
Epoch 154
Loss = 4.5564e-02, PNorm = 54.8226, GNorm = 0.6429, lr_0 = 7.7759e-04
Validation prc-auc = 0.403902
Epoch 155
Validation prc-auc = 0.408018
Epoch 156
Validation prc-auc = 0.409445
Epoch 157
Validation prc-auc = 0.399961
Epoch 158
Validation prc-auc = 0.375871
Epoch 159
Loss = 4.5626e-02, PNorm = 54.9533, GNorm = 1.3156, lr_0 = 7.7095e-04
Validation prc-auc = 0.403686
Epoch 160
Validation prc-auc = 0.400199
Epoch 161
Validation prc-auc = 0.408212
Epoch 162
Validation prc-auc = 0.336883
Epoch 163
Validation prc-auc = 0.316196
Epoch 164
Loss = 3.7496e-02, PNorm = 55.0874, GNorm = 0.5462, lr_0 = 7.6436e-04
Validation prc-auc = 0.310312
Epoch 165
Validation prc-auc = 0.368214
Epoch 166
Validation prc-auc = 0.367774
Epoch 167
Validation prc-auc = 0.416561
Epoch 168
Validation prc-auc = 0.435134
Epoch 169
Loss = 8.8628e-02, PNorm = 55.2639, GNorm = 0.5108, lr_0 = 7.5782e-04
Validation prc-auc = 0.439589
Epoch 170
Validation prc-auc = 0.436875
Epoch 171
Validation prc-auc = 0.421183
Epoch 172
Validation prc-auc = 0.380297
Epoch 173
Validation prc-auc = 0.373978
Epoch 174
Loss = 9.8723e-02, PNorm = 55.4344, GNorm = 0.9047, lr_0 = 7.5134e-04
Validation prc-auc = 0.337725
Epoch 175
Validation prc-auc = 0.367777
Epoch 176
Validation prc-auc = 0.391037
Epoch 177
Validation prc-auc = 0.398674
Epoch 178
Validation prc-auc = 0.386690
Epoch 179
Loss = 2.9486e-02, PNorm = 55.5687, GNorm = 0.8918, lr_0 = 7.4492e-04
Validation prc-auc = 0.383671
Epoch 180
Validation prc-auc = 0.381643
Epoch 181
Validation prc-auc = 0.407660
Epoch 182
Validation prc-auc = 0.402481
Epoch 183
Validation prc-auc = 0.384430
Epoch 184
Loss = 2.0404e-02, PNorm = 55.6847, GNorm = 0.3719, lr_0 = 7.3855e-04
Validation prc-auc = 0.356339
Epoch 185
Validation prc-auc = 0.351506
Epoch 186
Validation prc-auc = 0.328074
Epoch 187
Validation prc-auc = 0.318589
Epoch 188
Validation prc-auc = 0.322444
Epoch 189
Loss = 1.1486e-02, PNorm = 55.7872, GNorm = 0.1367, lr_0 = 7.3224e-04
Validation prc-auc = 0.273315
Epoch 190
Validation prc-auc = 0.267389
Epoch 191
Validation prc-auc = 0.268489
Epoch 192
Validation prc-auc = 0.327709
Epoch 193
Validation prc-auc = 0.363243
Epoch 194
Loss = 2.2320e-02, PNorm = 55.9009, GNorm = 1.1039, lr_0 = 7.2598e-04
Validation prc-auc = 0.364210
Epoch 195
Validation prc-auc = 0.361084
Epoch 196
Validation prc-auc = 0.360175
Epoch 197
Validation prc-auc = 0.361051
Epoch 198
Validation prc-auc = 0.362030
Epoch 199
Loss = 3.9296e-02, PNorm = 55.9907, GNorm = 1.5116, lr_0 = 7.1977e-04
Validation prc-auc = 0.372857
Epoch 200
Validation prc-auc = 0.345384
Epoch 201
Validation prc-auc = 0.292179
Epoch 202
Validation prc-auc = 0.355680
Epoch 203
Validation prc-auc = 0.356002
Epoch 204
Loss = 1.6223e-02, PNorm = 56.0621, GNorm = 0.3606, lr_0 = 7.1362e-04
Validation prc-auc = 0.352425
Epoch 205
Validation prc-auc = 0.356072
Epoch 206
Validation prc-auc = 0.361975
Epoch 207
Validation prc-auc = 0.314114
Epoch 208
Validation prc-auc = 0.354453
Epoch 209
Loss = 1.7525e-02, PNorm = 56.1452, GNorm = 0.2452, lr_0 = 7.0752e-04
Validation prc-auc = 0.372282
Epoch 210
Validation prc-auc = 0.366646
Epoch 211
Validation prc-auc = 0.367324
Epoch 212
Validation prc-auc = 0.317823
Epoch 213
Validation prc-auc = 0.334454
Epoch 214
Loss = 1.0509e-01, PNorm = 56.2307, GNorm = 0.5428, lr_0 = 7.0147e-04
Validation prc-auc = 0.317599
Epoch 215
Validation prc-auc = 0.350515
Epoch 216
Validation prc-auc = 0.331610
Epoch 217
Validation prc-auc = 0.323996
Epoch 218
Validation prc-auc = 0.352563
Epoch 219
Loss = 8.1785e-03, PNorm = 56.2996, GNorm = 0.0931, lr_0 = 6.9548e-04
Validation prc-auc = 0.361819
Epoch 220
Validation prc-auc = 0.386223
Epoch 221
Validation prc-auc = 0.377718
Epoch 222
Validation prc-auc = 0.369226
Epoch 223
Validation prc-auc = 0.358498
Epoch 224
Loss = 4.8417e-02, PNorm = 56.3844, GNorm = 1.7123, lr_0 = 6.8953e-04
Validation prc-auc = 0.372203
Epoch 225
Validation prc-auc = 0.386665
Epoch 226
Validation prc-auc = 0.380632
Epoch 227
Validation prc-auc = 0.347355
Epoch 228
Validation prc-auc = 0.334345
Epoch 229
Loss = 2.9992e-02, PNorm = 56.4769, GNorm = 0.5946, lr_0 = 6.8364e-04
Validation prc-auc = 0.302853
Epoch 230
Validation prc-auc = 0.336725
Epoch 231
Validation prc-auc = 0.383261
Epoch 232
Validation prc-auc = 0.383752
Epoch 233
Validation prc-auc = 0.391741
Epoch 234
Loss = 2.0126e-02, PNorm = 56.5614, GNorm = 0.6982, lr_0 = 6.7779e-04
Validation prc-auc = 0.395122
Epoch 235
Validation prc-auc = 0.359008
Epoch 236
Validation prc-auc = 0.360453
Epoch 237
Validation prc-auc = 0.389985
Epoch 238
Validation prc-auc = 0.400750
Epoch 239
Loss = 2.7581e-02, PNorm = 56.6421, GNorm = 0.5154, lr_0 = 6.7200e-04
Validation prc-auc = 0.373052
Epoch 240
Validation prc-auc = 0.357302
Epoch 241
Validation prc-auc = 0.313774
Epoch 242
Validation prc-auc = 0.292155
Epoch 243
Validation prc-auc = 0.291601
Epoch 244
Loss = 7.2915e-02, PNorm = 56.7621, GNorm = 1.2924, lr_0 = 6.6625e-04
Validation prc-auc = 0.286765
Epoch 245
Validation prc-auc = 0.297239
Epoch 246
Validation prc-auc = 0.371518
Epoch 247
Validation prc-auc = 0.391902
Epoch 248
Validation prc-auc = 0.402874
Epoch 249
Loss = 4.6393e-02, PNorm = 56.8720, GNorm = 2.5792, lr_0 = 6.6056e-04
Validation prc-auc = 0.395644
Epoch 250
Validation prc-auc = 0.351667
Epoch 251
Validation prc-auc = 0.354992
Epoch 252
Validation prc-auc = 0.362419
Epoch 253
Validation prc-auc = 0.341446
Epoch 254
Loss = 2.5137e-02, PNorm = 56.9734, GNorm = 0.7752, lr_0 = 6.5491e-04
Validation prc-auc = 0.383330
Epoch 255
Validation prc-auc = 0.366604
Epoch 256
Validation prc-auc = 0.377277
Epoch 257
Validation prc-auc = 0.376135
Epoch 258
Validation prc-auc = 0.396193
Epoch 259
Loss = 1.7661e-02, PNorm = 57.0753, GNorm = 0.6408, lr_0 = 6.4931e-04
Validation prc-auc = 0.382984
Epoch 260
Validation prc-auc = 0.392645
Epoch 261
Validation prc-auc = 0.407604
Epoch 262
Validation prc-auc = 0.421592
Epoch 263
Validation prc-auc = 0.409558
Epoch 264
Loss = 5.6692e-02, PNorm = 57.1978, GNorm = 2.1703, lr_0 = 6.4376e-04
Validation prc-auc = 0.390644
Epoch 265
Validation prc-auc = 0.402369
Epoch 266
Validation prc-auc = 0.397278
Epoch 267
Validation prc-auc = 0.393204
Epoch 268
Validation prc-auc = 0.373946
Epoch 269
Loss = 3.0275e-02, PNorm = 57.2902, GNorm = 0.5053, lr_0 = 6.3826e-04
Validation prc-auc = 0.327089
Epoch 270
Validation prc-auc = 0.304728
Epoch 271
Validation prc-auc = 0.317346
Epoch 272
Validation prc-auc = 0.315873
Epoch 273
Validation prc-auc = 0.317803
Epoch 274
Loss = 9.0432e-03, PNorm = 57.3772, GNorm = 0.0890, lr_0 = 6.3280e-04
Validation prc-auc = 0.316898
Epoch 275
Validation prc-auc = 0.316927
Epoch 276
Validation prc-auc = 0.338719
Epoch 277
Validation prc-auc = 0.307999
Epoch 278
Validation prc-auc = 0.308478
Epoch 279
Loss = 9.4500e-03, PNorm = 57.4454, GNorm = 0.3622, lr_0 = 6.2739e-04
Validation prc-auc = 0.309704
Epoch 280
Validation prc-auc = 0.307456
Epoch 281
Validation prc-auc = 0.259212
Epoch 282
Validation prc-auc = 0.271008
Epoch 283
Validation prc-auc = 0.273385
Epoch 284
Loss = 1.6685e-02, PNorm = 57.5062, GNorm = 0.8730, lr_0 = 6.2203e-04
Validation prc-auc = 0.351865
Epoch 285
Validation prc-auc = 0.373226
Epoch 286
Validation prc-auc = 0.376560
Epoch 287
Validation prc-auc = 0.388968
Epoch 288
Validation prc-auc = 0.392405
Epoch 289
Loss = 1.8270e-02, PNorm = 57.5721, GNorm = 0.2842, lr_0 = 6.1671e-04
Validation prc-auc = 0.380641
Epoch 290
Validation prc-auc = 0.379778
Epoch 291
Validation prc-auc = 0.374771
Epoch 292
Validation prc-auc = 0.375426
Epoch 293
Validation prc-auc = 0.377839
Epoch 294
Loss = 1.4126e-02, PNorm = 57.6324, GNorm = 0.6386, lr_0 = 6.1144e-04
Validation prc-auc = 0.375452
Epoch 295
Validation prc-auc = 0.365501
Epoch 296
Validation prc-auc = 0.337186
Epoch 297
Validation prc-auc = 0.334289
Epoch 298
Validation prc-auc = 0.326815
Epoch 299
Loss = 1.3047e-02, PNorm = 57.6828, GNorm = 0.4939, lr_0 = 6.0621e-04
Validation prc-auc = 0.328626
Model 0 best validation prc-auc = 0.527872 on epoch 24
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.385413
Ensemble test prc-auc = 0.385413
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1000, bias=False)
        (W_h): Linear(in_features=1000, out_features=1000, bias=False)
        (W_o): Linear(in_features=1133, out_features=1000, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,282,301
Moving model to cuda
Epoch 0
Validation prc-auc = 0.074535
Epoch 1
Validation prc-auc = 0.077285
Epoch 2
Validation prc-auc = 0.077399
Epoch 3
Validation prc-auc = 0.080336
Epoch 4
Loss = 8.1023e-01, PNorm = 48.2171, GNorm = 3.9734, lr_0 = 6.5000e-04
Validation prc-auc = 0.087969
Epoch 5
Validation prc-auc = 0.102727
Epoch 6
Validation prc-auc = 0.115458
Epoch 7
Validation prc-auc = 0.128888
Epoch 8
Validation prc-auc = 0.145673
Epoch 9
Loss = 6.4390e-01, PNorm = 48.3790, GNorm = 2.4495, lr_0 = 9.9743e-04
Validation prc-auc = 0.151668
Epoch 10
Validation prc-auc = 0.147062
Epoch 11
Validation prc-auc = 0.260069
Epoch 12
Validation prc-auc = 0.234152
Epoch 13
Validation prc-auc = 0.273330
Epoch 14
Loss = 5.7656e-01, PNorm = 48.5854, GNorm = 3.5518, lr_0 = 9.8890e-04
Validation prc-auc = 0.436031
Epoch 15
Validation prc-auc = 0.309756
Epoch 16
Validation prc-auc = 0.371390
Epoch 17
Validation prc-auc = 0.361993
Epoch 18
Validation prc-auc = 0.343358
Epoch 19
Loss = 5.4420e-01, PNorm = 48.7826, GNorm = 4.6596, lr_0 = 9.8045e-04
Validation prc-auc = 0.446422
Epoch 20
Validation prc-auc = 0.469944
Epoch 21
Validation prc-auc = 0.449455
Epoch 22
Validation prc-auc = 0.379459
Epoch 23
Validation prc-auc = 0.364062
Epoch 24
Loss = 4.8863e-01, PNorm = 49.0025, GNorm = 3.7829, lr_0 = 9.7207e-04
Validation prc-auc = 0.455879
Epoch 25
Validation prc-auc = 0.370174
Epoch 26
Validation prc-auc = 0.423628
Epoch 27
Validation prc-auc = 0.361048
Epoch 28
Validation prc-auc = 0.363437
Epoch 29
Loss = 4.4101e-01, PNorm = 49.2302, GNorm = 1.7887, lr_0 = 9.6376e-04
Validation prc-auc = 0.364384
Epoch 30
Validation prc-auc = 0.367634
Epoch 31
Validation prc-auc = 0.488525
Epoch 32
Validation prc-auc = 0.487376
Epoch 33
Validation prc-auc = 0.489639
Epoch 34
Loss = 4.2339e-01, PNorm = 49.4981, GNorm = 4.3806, lr_0 = 9.5552e-04
Validation prc-auc = 0.446958
Epoch 35
Validation prc-auc = 0.453792
Epoch 36
Validation prc-auc = 0.444976
Epoch 37
Validation prc-auc = 0.473269
Epoch 38
Validation prc-auc = 0.504164
Epoch 39
Loss = 3.8802e-01, PNorm = 49.7286, GNorm = 1.6625, lr_0 = 9.4735e-04
Validation prc-auc = 0.482198
Epoch 40
Validation prc-auc = 0.456175
Epoch 41
Validation prc-auc = 0.462112
Epoch 42
Validation prc-auc = 0.457672
Epoch 43
Validation prc-auc = 0.486639
Epoch 44
Loss = 3.6128e-01, PNorm = 50.0104, GNorm = 4.6162, lr_0 = 9.3925e-04
Validation prc-auc = 0.497128
Epoch 45
Validation prc-auc = 0.492622
Epoch 46
Validation prc-auc = 0.485524
Epoch 47
Validation prc-auc = 0.442838
Epoch 48
Validation prc-auc = 0.442654
Epoch 49
Loss = 2.7856e-01, PNorm = 50.2977, GNorm = 0.7358, lr_0 = 9.3122e-04
Validation prc-auc = 0.476538
Epoch 50
Validation prc-auc = 0.476903
Epoch 51
Validation prc-auc = 0.478216
Epoch 52
Validation prc-auc = 0.444405
Epoch 53
Validation prc-auc = 0.439302
Epoch 54
Loss = 2.8295e-01, PNorm = 50.5975, GNorm = 6.0280, lr_0 = 9.2326e-04
Validation prc-auc = 0.453426
Epoch 55
Validation prc-auc = 0.446354
Epoch 56
Validation prc-auc = 0.470585
Epoch 57
Validation prc-auc = 0.473242
Epoch 58
Validation prc-auc = 0.454519
Epoch 59
Loss = 2.8502e-01, PNorm = 50.8995, GNorm = 1.1126, lr_0 = 9.1537e-04
Validation prc-auc = 0.473469
Epoch 60
Validation prc-auc = 0.466175
Epoch 61
Validation prc-auc = 0.462237
Epoch 62
Validation prc-auc = 0.439272
Epoch 63
Validation prc-auc = 0.458087
Epoch 64
Loss = 1.5553e-01, PNorm = 51.1947, GNorm = 1.1657, lr_0 = 9.0754e-04
Validation prc-auc = 0.469545
Epoch 65
Validation prc-auc = 0.453781
Epoch 66
Validation prc-auc = 0.466217
Epoch 67
Validation prc-auc = 0.463652
Epoch 68
Validation prc-auc = 0.463589
Epoch 69
Loss = 1.9316e-01, PNorm = 51.4810, GNorm = 3.2238, lr_0 = 8.9978e-04
Validation prc-auc = 0.459347
Epoch 70
Validation prc-auc = 0.456102
Epoch 71
Validation prc-auc = 0.470772
Epoch 72
Validation prc-auc = 0.471795
Epoch 73
Validation prc-auc = 0.457828
Epoch 74
Loss = 9.6816e-02, PNorm = 51.7599, GNorm = 1.6532, lr_0 = 8.9209e-04
Validation prc-auc = 0.439187
Epoch 75
Validation prc-auc = 0.445527
Epoch 76
Validation prc-auc = 0.453479
Epoch 77
Validation prc-auc = 0.436735
Epoch 78
Validation prc-auc = 0.425833
Epoch 79
Loss = 2.5112e-01, PNorm = 52.0316, GNorm = 6.4715, lr_0 = 8.8447e-04
Validation prc-auc = 0.415655
Epoch 80
Validation prc-auc = 0.421352
Epoch 81
Validation prc-auc = 0.447487
Epoch 82
Validation prc-auc = 0.451961
Epoch 83
Validation prc-auc = 0.457421
Epoch 84
Loss = 8.5833e-02, PNorm = 52.2753, GNorm = 0.4595, lr_0 = 8.7691e-04
Validation prc-auc = 0.457161
Epoch 85
Validation prc-auc = 0.459672
Epoch 86
Validation prc-auc = 0.457187
Epoch 87
Validation prc-auc = 0.454982
Epoch 88
Validation prc-auc = 0.458307
Epoch 89
Loss = 1.4744e-01, PNorm = 52.5086, GNorm = 4.7917, lr_0 = 8.6941e-04
Validation prc-auc = 0.452574
Epoch 90
Validation prc-auc = 0.412326
Epoch 91
Validation prc-auc = 0.448509
Epoch 92
Validation prc-auc = 0.454270
Epoch 93
Validation prc-auc = 0.465893
Epoch 94
Loss = 1.7971e-01, PNorm = 52.7430, GNorm = 3.4883, lr_0 = 8.6198e-04
Validation prc-auc = 0.440503
Epoch 95
Validation prc-auc = 0.442204
Epoch 96
Validation prc-auc = 0.439810
Epoch 97
Validation prc-auc = 0.452123
Epoch 98
Validation prc-auc = 0.452326
Epoch 99
Loss = 1.4057e-01, PNorm = 52.9839, GNorm = 0.7639, lr_0 = 8.5461e-04
Validation prc-auc = 0.465406
Epoch 100
Validation prc-auc = 0.436081
Epoch 101
Validation prc-auc = 0.401491
Epoch 102
Validation prc-auc = 0.398290
Epoch 103
Validation prc-auc = 0.420718
Epoch 104
Loss = 8.3922e-02, PNorm = 53.1886, GNorm = 2.4368, lr_0 = 8.4730e-04
Validation prc-auc = 0.433528
Epoch 105
Validation prc-auc = 0.433459
Epoch 106
Validation prc-auc = 0.449418
Epoch 107
Validation prc-auc = 0.461947
Epoch 108
Validation prc-auc = 0.441018
Epoch 109
Loss = 6.5026e-02, PNorm = 53.3935, GNorm = 1.0807, lr_0 = 8.4006e-04
Validation prc-auc = 0.447326
Epoch 110
Validation prc-auc = 0.425990
Epoch 111
Validation prc-auc = 0.417435
Epoch 112
Validation prc-auc = 0.420387
Epoch 113
Validation prc-auc = 0.407582
Epoch 114
Loss = 2.5279e-01, PNorm = 53.5808, GNorm = 1.4988, lr_0 = 8.3288e-04
Validation prc-auc = 0.419713
Epoch 115
Validation prc-auc = 0.409389
Epoch 116
Validation prc-auc = 0.395455
Epoch 117
Validation prc-auc = 0.421285
Epoch 118
Validation prc-auc = 0.412668
Epoch 119
Loss = 1.8378e-01, PNorm = 53.7872, GNorm = 2.7276, lr_0 = 8.2576e-04
Validation prc-auc = 0.422910
Epoch 120
Validation prc-auc = 0.432204
Epoch 121
Validation prc-auc = 0.404687
Epoch 122
Validation prc-auc = 0.404238
Epoch 123
Validation prc-auc = 0.381099
Epoch 124
Loss = 1.2081e-01, PNorm = 53.9923, GNorm = 3.4297, lr_0 = 8.1870e-04
Validation prc-auc = 0.380386
Epoch 125
Validation prc-auc = 0.383098
Epoch 126
Validation prc-auc = 0.381466
Epoch 127
Validation prc-auc = 0.430013
Epoch 128
Validation prc-auc = 0.424822
Epoch 129
Loss = 1.0971e-01, PNorm = 54.1831, GNorm = 1.4749, lr_0 = 8.1170e-04
Validation prc-auc = 0.396682
Epoch 130
Validation prc-auc = 0.367800
Epoch 131
Validation prc-auc = 0.371149
Epoch 132
Validation prc-auc = 0.424227
Epoch 133
Validation prc-auc = 0.437613
Epoch 134
Loss = 8.4646e-02, PNorm = 54.3783, GNorm = 2.4237, lr_0 = 8.0476e-04
Validation prc-auc = 0.443835
Epoch 135
Validation prc-auc = 0.442747
Epoch 136
Validation prc-auc = 0.439337
Epoch 137
Validation prc-auc = 0.443391
Epoch 138
Validation prc-auc = 0.445556
Epoch 139
Loss = 6.4316e-02, PNorm = 54.5678, GNorm = 0.9930, lr_0 = 7.9788e-04
Validation prc-auc = 0.447945
Epoch 140
Validation prc-auc = 0.404590
Epoch 141
Validation prc-auc = 0.384628
Epoch 142
Validation prc-auc = 0.385332
Epoch 143
Validation prc-auc = 0.450927
Epoch 144
Loss = 9.3345e-02, PNorm = 54.7363, GNorm = 3.4511, lr_0 = 7.9106e-04
Validation prc-auc = 0.445782
Epoch 145
Validation prc-auc = 0.437039
Epoch 146
Validation prc-auc = 0.400009
Epoch 147
Validation prc-auc = 0.446251
Epoch 148
Validation prc-auc = 0.455214
Epoch 149
Loss = 1.0576e-01, PNorm = 54.9032, GNorm = 4.0672, lr_0 = 7.8430e-04
Validation prc-auc = 0.449281
Epoch 150
Validation prc-auc = 0.427734
Epoch 151
Validation prc-auc = 0.382713
Epoch 152
Validation prc-auc = 0.382422
Epoch 153
Validation prc-auc = 0.410305
Epoch 154
Loss = 4.3510e-02, PNorm = 55.0885, GNorm = 0.7892, lr_0 = 7.7759e-04
Validation prc-auc = 0.402911
Epoch 155
Validation prc-auc = 0.399259
Epoch 156
Validation prc-auc = 0.398568
Epoch 157
Validation prc-auc = 0.391583
Epoch 158
Validation prc-auc = 0.398631
Epoch 159
Loss = 4.4278e-02, PNorm = 55.2286, GNorm = 0.4902, lr_0 = 7.7095e-04
Validation prc-auc = 0.400086
Epoch 160
Validation prc-auc = 0.386172
Epoch 161
Validation prc-auc = 0.358765
Epoch 162
Validation prc-auc = 0.387832
Epoch 163
Validation prc-auc = 0.387334
Epoch 164
Loss = 4.8164e-02, PNorm = 55.3482, GNorm = 0.8025, lr_0 = 7.6436e-04
Validation prc-auc = 0.392697
Epoch 165
Validation prc-auc = 0.399008
Epoch 166
Validation prc-auc = 0.414483
Epoch 167
Validation prc-auc = 0.392189
Epoch 168
Validation prc-auc = 0.381252
Epoch 169
Loss = 3.7785e-02, PNorm = 55.4741, GNorm = 0.6438, lr_0 = 7.5782e-04
Validation prc-auc = 0.376424
Epoch 170
Validation prc-auc = 0.391033
Epoch 171
Validation prc-auc = 0.376894
Epoch 172
Validation prc-auc = 0.371438
Epoch 173
Validation prc-auc = 0.375733
Epoch 174
Loss = 2.8267e-02, PNorm = 55.5854, GNorm = 0.4214, lr_0 = 7.5134e-04
Validation prc-auc = 0.384587
Epoch 175
Validation prc-auc = 0.372730
Epoch 176
Validation prc-auc = 0.379963
Epoch 177
Validation prc-auc = 0.355918
Epoch 178
Validation prc-auc = 0.333116
Epoch 179
Loss = 1.1637e-01, PNorm = 55.7155, GNorm = 0.7680, lr_0 = 7.4492e-04
Validation prc-auc = 0.387571
Epoch 180
Validation prc-auc = 0.405027
Epoch 181
Validation prc-auc = 0.403570
Epoch 182
Validation prc-auc = 0.395890
Epoch 183
Validation prc-auc = 0.412164
Epoch 184
Loss = 1.9528e-02, PNorm = 55.8530, GNorm = 0.4196, lr_0 = 7.3855e-04
Validation prc-auc = 0.407745
Epoch 185
Validation prc-auc = 0.410969
Epoch 186
Validation prc-auc = 0.404974
Epoch 187
Validation prc-auc = 0.395959
Epoch 188
Validation prc-auc = 0.362175
Epoch 189
Loss = 4.0542e-02, PNorm = 55.9719, GNorm = 0.2093, lr_0 = 7.3224e-04
Validation prc-auc = 0.365202
Epoch 190
Validation prc-auc = 0.322219
Epoch 191
Validation prc-auc = 0.315785
Epoch 192
Validation prc-auc = 0.305551
Epoch 193
Validation prc-auc = 0.334312
Epoch 194
Loss = 2.0652e-02, PNorm = 56.0796, GNorm = 0.3757, lr_0 = 7.2598e-04
Validation prc-auc = 0.388734
Epoch 195
Validation prc-auc = 0.384864
Epoch 196
Validation prc-auc = 0.382994
Epoch 197
Validation prc-auc = 0.387476
Epoch 198
Validation prc-auc = 0.381964
Epoch 199
Loss = 6.1170e-02, PNorm = 56.1747, GNorm = 1.3697, lr_0 = 7.1977e-04
Validation prc-auc = 0.390852
Epoch 200
Validation prc-auc = 0.392680
Epoch 201
Validation prc-auc = 0.352878
Epoch 202
Validation prc-auc = 0.346000
Epoch 203
Validation prc-auc = 0.283262
Epoch 204
Loss = 2.1834e-02, PNorm = 56.2722, GNorm = 0.9265, lr_0 = 7.1362e-04
Validation prc-auc = 0.275849
Epoch 205
Validation prc-auc = 0.281025
Epoch 206
Validation prc-auc = 0.298809
Epoch 207
Validation prc-auc = 0.339491
Epoch 208
Validation prc-auc = 0.376784
Epoch 209
Loss = 1.7752e-02, PNorm = 56.3793, GNorm = 0.3664, lr_0 = 7.0752e-04
Validation prc-auc = 0.374724
Epoch 210
Validation prc-auc = 0.374740
Epoch 211
Validation prc-auc = 0.370153
Epoch 212
Validation prc-auc = 0.364515
Epoch 213
Validation prc-auc = 0.379871
Epoch 214
Loss = 1.5055e-02, PNorm = 56.4614, GNorm = 0.6394, lr_0 = 7.0147e-04
Validation prc-auc = 0.381747
Epoch 215
Validation prc-auc = 0.383746
Epoch 216
Validation prc-auc = 0.404613
Epoch 217
Validation prc-auc = 0.392569
Epoch 218
Validation prc-auc = 0.414124
Epoch 219
Loss = 1.5566e-02, PNorm = 56.5446, GNorm = 0.5045, lr_0 = 6.9548e-04
Validation prc-auc = 0.395289
Epoch 220
Validation prc-auc = 0.395205
Epoch 221
Validation prc-auc = 0.386902
Epoch 222
Validation prc-auc = 0.344905
Epoch 223
Validation prc-auc = 0.332633
Epoch 224
Loss = 2.5598e-02, PNorm = 56.6168, GNorm = 0.7787, lr_0 = 6.8953e-04
Validation prc-auc = 0.330650
Epoch 225
Validation prc-auc = 0.335509
Epoch 226
Validation prc-auc = 0.337994
Epoch 227
Validation prc-auc = 0.350859
Epoch 228
Validation prc-auc = 0.362696
Epoch 229
Loss = 2.2958e-02, PNorm = 56.6952, GNorm = 0.8057, lr_0 = 6.8364e-04
Validation prc-auc = 0.354365
Epoch 230
Validation prc-auc = 0.355119
Epoch 231
Validation prc-auc = 0.353662
Epoch 232
Validation prc-auc = 0.370383
Epoch 233
Validation prc-auc = 0.323808
Epoch 234
Loss = 9.7804e-03, PNorm = 56.7867, GNorm = 0.4625, lr_0 = 6.7779e-04
Validation prc-auc = 0.250839
Epoch 235
Validation prc-auc = 0.267523
Epoch 236
Validation prc-auc = 0.246472
Epoch 237
Validation prc-auc = 0.238129
Epoch 238
Validation prc-auc = 0.276267
Epoch 239
Loss = 1.1232e-01, PNorm = 56.8629, GNorm = 2.4049, lr_0 = 6.7200e-04
Validation prc-auc = 0.323108
Epoch 240
Validation prc-auc = 0.317615
Epoch 241
Validation prc-auc = 0.339282
Epoch 242
Validation prc-auc = 0.334565
Epoch 243
Validation prc-auc = 0.411212
Epoch 244
Loss = 3.3978e-02, PNorm = 56.9576, GNorm = 1.1041, lr_0 = 6.6625e-04
Validation prc-auc = 0.398778
Epoch 245
Validation prc-auc = 0.371460
Epoch 246
Validation prc-auc = 0.367015
Epoch 247
Validation prc-auc = 0.369269
Epoch 248
Validation prc-auc = 0.365536
Epoch 249
Loss = 1.9298e-02, PNorm = 57.0634, GNorm = 0.8452, lr_0 = 6.6056e-04
Validation prc-auc = 0.354734
Epoch 250
Validation prc-auc = 0.345484
Epoch 251
Validation prc-auc = 0.348403
Epoch 252
Validation prc-auc = 0.351407
Epoch 253
Validation prc-auc = 0.350556
Epoch 254
Loss = 1.2029e-02, PNorm = 57.1618, GNorm = 0.3054, lr_0 = 6.5491e-04
Validation prc-auc = 0.335055
Epoch 255
Validation prc-auc = 0.331258
Epoch 256
Validation prc-auc = 0.334029
Epoch 257
Validation prc-auc = 0.346389
Epoch 258
Validation prc-auc = 0.355909
Epoch 259
Loss = 2.4225e-02, PNorm = 57.2308, GNorm = 0.5923, lr_0 = 6.4931e-04
Validation prc-auc = 0.357446
Epoch 260
Validation prc-auc = 0.387093
Epoch 261
Validation prc-auc = 0.361958
Epoch 262
Validation prc-auc = 0.361593
Epoch 263
Validation prc-auc = 0.361494
Epoch 264
Loss = 4.6347e-02, PNorm = 57.3078, GNorm = 1.1034, lr_0 = 6.4376e-04
Validation prc-auc = 0.367494
Epoch 265
Validation prc-auc = 0.346442
Epoch 266
Validation prc-auc = 0.389009
Epoch 267
Validation prc-auc = 0.371069
Epoch 268
Validation prc-auc = 0.349884
Epoch 269
Loss = 3.1481e-02, PNorm = 57.4040, GNorm = 1.0980, lr_0 = 6.3826e-04
Validation prc-auc = 0.283918
Epoch 270
Validation prc-auc = 0.326212
Epoch 271
Validation prc-auc = 0.354246
Epoch 272
Validation prc-auc = 0.378405
Epoch 273
Validation prc-auc = 0.376499
Epoch 274
Loss = 2.2096e-02, PNorm = 57.5007, GNorm = 0.9618, lr_0 = 6.3280e-04
Validation prc-auc = 0.370015
Epoch 275
Validation prc-auc = 0.390187
Epoch 276
Validation prc-auc = 0.383036
Epoch 277
Validation prc-auc = 0.382149
Epoch 278
Validation prc-auc = 0.377147
Epoch 279
Loss = 3.1398e-02, PNorm = 57.5731, GNorm = 1.6118, lr_0 = 6.2739e-04
Validation prc-auc = 0.375540
Epoch 280
Validation prc-auc = 0.380158
Epoch 281
Validation prc-auc = 0.391574
Epoch 282
Validation prc-auc = 0.391405
Epoch 283
Validation prc-auc = 0.383306
Epoch 284
Loss = 1.9462e-02, PNorm = 57.6362, GNorm = 0.7765, lr_0 = 6.2203e-04
Validation prc-auc = 0.359088
Epoch 285
Validation prc-auc = 0.358184
Epoch 286
Validation prc-auc = 0.351803
Epoch 287
Validation prc-auc = 0.346767
Epoch 288
Validation prc-auc = 0.307351
Epoch 289
Loss = 1.7355e-02, PNorm = 57.6954, GNorm = 0.5343, lr_0 = 6.1671e-04
Validation prc-auc = 0.308422
Epoch 290
Validation prc-auc = 0.316778
Epoch 291
Validation prc-auc = 0.326638
Epoch 292
Validation prc-auc = 0.319568
Epoch 293
Validation prc-auc = 0.359356
Epoch 294
Loss = 5.5580e-02, PNorm = 57.7604, GNorm = 0.0981, lr_0 = 6.1144e-04
Validation prc-auc = 0.291866
Epoch 295
Validation prc-auc = 0.335249
Epoch 296
Validation prc-auc = 0.331915
Epoch 297
Validation prc-auc = 0.334418
Epoch 298
Validation prc-auc = 0.333233
Epoch 299
Loss = 8.0501e-03, PNorm = 57.8241, GNorm = 0.3599, lr_0 = 6.0621e-04
Validation prc-auc = 0.326147
Model 0 best validation prc-auc = 0.504164 on epoch 38
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.534292
Ensemble test prc-auc = 0.534292
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1000, bias=False)
        (W_h): Linear(in_features=1000, out_features=1000, bias=False)
        (W_o): Linear(in_features=1133, out_features=1000, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=1300, out_features=1, bias=True)
  )
)
Number of parameters = 2,282,301
Moving model to cuda
Epoch 0
Validation prc-auc = 0.074676
Epoch 1
Validation prc-auc = 0.076721
Epoch 2
Validation prc-auc = 0.077221
Epoch 3
Validation prc-auc = 0.080193
Epoch 4
Loss = 8.2844e-01, PNorm = 48.2152, GNorm = 4.9511, lr_0 = 6.5000e-04
Validation prc-auc = 0.086647
Epoch 5
Validation prc-auc = 0.100385
Epoch 6
Validation prc-auc = 0.117729
Epoch 7
Validation prc-auc = 0.129867
Epoch 8
Validation prc-auc = 0.139561
Epoch 9
Loss = 6.7347e-01, PNorm = 48.3664, GNorm = 2.6166, lr_0 = 9.9743e-04
Validation prc-auc = 0.171061
Epoch 10
Validation prc-auc = 0.169465
Epoch 11
Validation prc-auc = 0.205757
Epoch 12
Validation prc-auc = 0.226009
Epoch 13
Validation prc-auc = 0.267105
Epoch 14
Loss = 5.3125e-01, PNorm = 48.5784, GNorm = 1.4303, lr_0 = 9.8890e-04
Validation prc-auc = 0.353919
Epoch 15
Validation prc-auc = 0.479045
Epoch 16
Validation prc-auc = 0.346456
Epoch 17
Validation prc-auc = 0.357810
Epoch 18
Validation prc-auc = 0.272254
Epoch 19
Loss = 5.5357e-01, PNorm = 48.7820, GNorm = 6.2158, lr_0 = 9.8045e-04
Validation prc-auc = 0.339603
Epoch 20
Validation prc-auc = 0.509115
Epoch 21
Validation prc-auc = 0.471097
Epoch 22
Validation prc-auc = 0.437115
Epoch 23
Validation prc-auc = 0.434583
Epoch 24
Loss = 4.7480e-01, PNorm = 48.9982, GNorm = 2.1267, lr_0 = 9.7207e-04
Validation prc-auc = 0.447555
Epoch 25
Validation prc-auc = 0.444244
Epoch 26
Validation prc-auc = 0.441880
Epoch 27
Validation prc-auc = 0.447467
Epoch 28
Validation prc-auc = 0.447329
Epoch 29
Loss = 4.2892e-01, PNorm = 49.2802, GNorm = 2.0922, lr_0 = 9.6376e-04
Validation prc-auc = 0.450670
Epoch 30
Validation prc-auc = 0.449028
Epoch 31
Validation prc-auc = 0.451125
Epoch 32
Validation prc-auc = 0.486148
Epoch 33
Validation prc-auc = 0.505119
Epoch 34
Loss = 3.9669e-01, PNorm = 49.5610, GNorm = 2.2373, lr_0 = 9.5552e-04
Validation prc-auc = 0.490587
Epoch 35
Validation prc-auc = 0.497025
Epoch 36
Validation prc-auc = 0.471977
Epoch 37
Validation prc-auc = 0.452172
Epoch 38
Validation prc-auc = 0.472994
Epoch 39
Loss = 4.0715e-01, PNorm = 49.8462, GNorm = 2.5671, lr_0 = 9.4735e-04
Validation prc-auc = 0.459033
Epoch 40
Validation prc-auc = 0.473885
Epoch 41
Validation prc-auc = 0.476526
Epoch 42
Validation prc-auc = 0.474480
Epoch 43
Validation prc-auc = 0.471466
Epoch 44
Loss = 4.0183e-01, PNorm = 50.1826, GNorm = 4.3874, lr_0 = 9.3925e-04
Validation prc-auc = 0.448060
Epoch 45
Validation prc-auc = 0.457613
Epoch 46
Validation prc-auc = 0.464375
Epoch 47
Validation prc-auc = 0.469233
Epoch 48
Validation prc-auc = 0.474677
Epoch 49
Loss = 3.3175e-01, PNorm = 50.4612, GNorm = 5.8471, lr_0 = 9.3122e-04
Validation prc-auc = 0.441562
Epoch 50
Validation prc-auc = 0.447290
Epoch 51
Validation prc-auc = 0.475503
Epoch 52
Validation prc-auc = 0.426846
Epoch 53
Validation prc-auc = 0.434491
Epoch 54
Loss = 2.2936e-01, PNorm = 50.7694, GNorm = 1.0557, lr_0 = 9.2326e-04
Validation prc-auc = 0.472637
Epoch 55
Validation prc-auc = 0.479938
Epoch 56
Validation prc-auc = 0.448618
Epoch 57
Validation prc-auc = 0.465966
Epoch 58
Validation prc-auc = 0.450905
Epoch 59
Loss = 2.4314e-01, PNorm = 51.0616, GNorm = 5.1940, lr_0 = 9.1537e-04
Validation prc-auc = 0.439797
Epoch 60
Validation prc-auc = 0.466406
Epoch 61
Validation prc-auc = 0.464380
Epoch 62
Validation prc-auc = 0.459822
Epoch 63
Validation prc-auc = 0.466885
Epoch 64
Loss = 1.9756e-01, PNorm = 51.3774, GNorm = 0.9018, lr_0 = 9.0754e-04
Validation prc-auc = 0.454248
Epoch 65
Validation prc-auc = 0.461666
Epoch 66
Validation prc-auc = 0.454949
Epoch 67
Validation prc-auc = 0.447066
Epoch 68
Validation prc-auc = 0.369451
Epoch 69
Loss = 1.7114e-01, PNorm = 51.7025, GNorm = 0.9350, lr_0 = 8.9978e-04
Validation prc-auc = 0.391970
Epoch 70
Validation prc-auc = 0.429449
Epoch 71
Validation prc-auc = 0.439781
Epoch 72
Validation prc-auc = 0.457742
Epoch 73
Validation prc-auc = 0.440628
Epoch 74
Loss = 3.5317e-01, PNorm = 51.9950, GNorm = 8.1814, lr_0 = 8.9209e-04
Validation prc-auc = 0.413240
Epoch 75
Validation prc-auc = 0.413391
Epoch 76
Validation prc-auc = 0.392768
Epoch 77
Validation prc-auc = 0.405438
Epoch 78
Validation prc-auc = 0.406621
Epoch 79
Loss = 3.4554e-01, PNorm = 52.3118, GNorm = 4.9429, lr_0 = 8.8447e-04
Validation prc-auc = 0.428897
Epoch 80
Validation prc-auc = 0.445033
Epoch 81
Validation prc-auc = 0.447493
Epoch 82
Validation prc-auc = 0.436191
Epoch 83
Validation prc-auc = 0.435951
Epoch 84
Loss = 2.3929e-01, PNorm = 52.6143, GNorm = 2.9809, lr_0 = 8.7691e-04
Validation prc-auc = 0.437102
Epoch 85
Validation prc-auc = 0.462640
Epoch 86
Validation prc-auc = 0.440975
Epoch 87
Validation prc-auc = 0.426491
Epoch 88
Validation prc-auc = 0.407923
Epoch 89
Loss = 2.2582e-01, PNorm = 52.8720, GNorm = 3.3047, lr_0 = 8.6941e-04
Validation prc-auc = 0.407747
Epoch 90
Validation prc-auc = 0.425000
Epoch 91
Validation prc-auc = 0.420582
Epoch 92
Validation prc-auc = 0.412542
Epoch 93
Validation prc-auc = 0.402668
Epoch 94
Loss = 1.1258e-01, PNorm = 53.1079, GNorm = 0.7128, lr_0 = 8.6198e-04
Validation prc-auc = 0.402651
Epoch 95
Validation prc-auc = 0.438443
Epoch 96
Validation prc-auc = 0.416394
Epoch 97
Validation prc-auc = 0.441487
Epoch 98
Validation prc-auc = 0.422894
Epoch 99
Loss = 1.3903e-01, PNorm = 53.3401, GNorm = 3.1694, lr_0 = 8.5461e-04
Validation prc-auc = 0.430409
Epoch 100
Validation prc-auc = 0.432094
Epoch 101
Validation prc-auc = 0.404886
Epoch 102
Validation prc-auc = 0.433777
Epoch 103
Validation prc-auc = 0.428748
Epoch 104
Loss = 1.4968e-01, PNorm = 53.5418, GNorm = 1.5858, lr_0 = 8.4730e-04
Validation prc-auc = 0.423817
Epoch 105
Validation prc-auc = 0.414472
Epoch 106
Validation prc-auc = 0.422100
Epoch 107
Validation prc-auc = 0.421493
Epoch 108
Validation prc-auc = 0.420171
Epoch 109
Loss = 8.1251e-02, PNorm = 53.7454, GNorm = 0.6974, lr_0 = 8.4006e-04
Validation prc-auc = 0.400627
Epoch 110
Validation prc-auc = 0.420208
Epoch 111
Validation prc-auc = 0.436978
Epoch 112
Validation prc-auc = 0.435259
Epoch 113
Validation prc-auc = 0.431103
Epoch 114
Loss = 1.3374e-01, PNorm = 53.9351, GNorm = 0.9775, lr_0 = 8.3288e-04
Validation prc-auc = 0.450777
Epoch 115
Validation prc-auc = 0.437788
Epoch 116
Validation prc-auc = 0.416581
Epoch 117
Validation prc-auc = 0.400049
Epoch 118
Validation prc-auc = 0.412297
Epoch 119
Loss = 4.8754e-02, PNorm = 54.1054, GNorm = 0.7279, lr_0 = 8.2576e-04
Validation prc-auc = 0.415400
Epoch 120
Validation prc-auc = 0.418380
Epoch 121
Validation prc-auc = 0.424521
Epoch 122
Validation prc-auc = 0.424276
Epoch 123
Validation prc-auc = 0.434160
Epoch 124
Loss = 6.8886e-02, PNorm = 54.2769, GNorm = 1.5004, lr_0 = 8.1870e-04
Validation prc-auc = 0.430726
Epoch 125
Validation prc-auc = 0.424154
Epoch 126
Validation prc-auc = 0.425011
Epoch 127
Validation prc-auc = 0.398609
Epoch 128
Validation prc-auc = 0.361491
Epoch 129
Loss = 5.2210e-02, PNorm = 54.4307, GNorm = 1.1176, lr_0 = 8.1170e-04
Validation prc-auc = 0.395406
Epoch 130
Validation prc-auc = 0.396350
Epoch 131
Validation prc-auc = 0.422702
Epoch 132
Validation prc-auc = 0.412544
Epoch 133
Validation prc-auc = 0.406664
Epoch 134
Loss = 5.5521e-02, PNorm = 54.5602, GNorm = 2.2242, lr_0 = 8.0476e-04
Validation prc-auc = 0.404054
Epoch 135
Validation prc-auc = 0.412239
Epoch 136
Validation prc-auc = 0.416238
Epoch 137
Validation prc-auc = 0.408566
Epoch 138
Validation prc-auc = 0.413908
Epoch 139
Loss = 4.6721e-02, PNorm = 54.6745, GNorm = 0.6176, lr_0 = 7.9788e-04
Validation prc-auc = 0.417323
Epoch 140
Validation prc-auc = 0.419143
Epoch 141
Validation prc-auc = 0.396480
Epoch 142
Validation prc-auc = 0.375904
Epoch 143
Validation prc-auc = 0.370373
Epoch 144
Loss = 5.0635e-02, PNorm = 54.7813, GNorm = 1.8638, lr_0 = 7.9106e-04
Validation prc-auc = 0.372026
Epoch 145
Validation prc-auc = 0.397974
Epoch 146
Validation prc-auc = 0.397468
Epoch 147
Validation prc-auc = 0.401610
Epoch 148
Validation prc-auc = 0.398010
Epoch 149
Loss = 3.8107e-02, PNorm = 54.9130, GNorm = 0.7821, lr_0 = 7.8430e-04
Validation prc-auc = 0.401692
Epoch 150
Validation prc-auc = 0.403873
Epoch 151
Validation prc-auc = 0.349738
Epoch 152
Validation prc-auc = 0.349643
Epoch 153
Validation prc-auc = 0.342334
Epoch 154
Loss = 3.0903e-02, PNorm = 55.0552, GNorm = 0.1863, lr_0 = 7.7759e-04
Validation prc-auc = 0.373232
Epoch 155
Validation prc-auc = 0.371038
Epoch 156
Validation prc-auc = 0.371185
Epoch 157
Validation prc-auc = 0.364717
Epoch 158
Validation prc-auc = 0.386317
Epoch 159
Loss = 4.0838e-02, PNorm = 55.1758, GNorm = 0.3567, lr_0 = 7.7095e-04
Validation prc-auc = 0.389194
Epoch 160
Validation prc-auc = 0.400161
Epoch 161
Validation prc-auc = 0.403926
Epoch 162
Validation prc-auc = 0.380653
Epoch 163
Validation prc-auc = 0.377687
Epoch 164
Loss = 4.2732e-02, PNorm = 55.3028, GNorm = 2.3344, lr_0 = 7.6436e-04
Validation prc-auc = 0.367607
Epoch 165
Validation prc-auc = 0.354631
Epoch 166
Validation prc-auc = 0.311688
Epoch 167
Validation prc-auc = 0.371141
Epoch 168
Validation prc-auc = 0.383715
Epoch 169
Loss = 4.8142e-02, PNorm = 55.4237, GNorm = 2.0378, lr_0 = 7.5782e-04
Validation prc-auc = 0.387183
Epoch 170
Validation prc-auc = 0.410229
Epoch 171
Validation prc-auc = 0.396717
Epoch 172
Validation prc-auc = 0.379760
Epoch 173
Validation prc-auc = 0.390230
Epoch 174
Loss = 7.9795e-02, PNorm = 55.5696, GNorm = 2.4520, lr_0 = 7.5134e-04
Validation prc-auc = 0.386582
Epoch 175
Validation prc-auc = 0.357530
Epoch 176
Validation prc-auc = 0.384681
Epoch 177
Validation prc-auc = 0.403502
Epoch 178
Validation prc-auc = 0.403736
Epoch 179
Loss = 6.4604e-02, PNorm = 55.7230, GNorm = 0.7507, lr_0 = 7.4492e-04
Validation prc-auc = 0.400202
Epoch 180
Validation prc-auc = 0.378883
Epoch 181
Validation prc-auc = 0.365769
Epoch 182
Validation prc-auc = 0.344269
Epoch 183
Validation prc-auc = 0.297933
Epoch 184
Loss = 4.0561e-02, PNorm = 55.8458, GNorm = 0.4647, lr_0 = 7.3855e-04
Validation prc-auc = 0.291771
Epoch 185
Validation prc-auc = 0.351123
Epoch 186
Validation prc-auc = 0.354883
Epoch 187
Validation prc-auc = 0.388343
Epoch 188
Validation prc-auc = 0.374386
Epoch 189
Loss = 7.3750e-02, PNorm = 55.9512, GNorm = 0.8831, lr_0 = 7.3224e-04
Validation prc-auc = 0.374891
Epoch 190
Validation prc-auc = 0.363385
Epoch 191
Validation prc-auc = 0.386880
Epoch 192
Validation prc-auc = 0.397587
Epoch 193
Validation prc-auc = 0.387270
Epoch 194
Loss = 3.6062e-02, PNorm = 56.0864, GNorm = 1.6295, lr_0 = 7.2598e-04
Validation prc-auc = 0.356762
Epoch 195
Validation prc-auc = 0.369563
Epoch 196
Validation prc-auc = 0.387921
Epoch 197
Validation prc-auc = 0.388752
Epoch 198
Validation prc-auc = 0.403280
Epoch 199
Loss = 5.3243e-02, PNorm = 56.2554, GNorm = 1.5799, lr_0 = 7.1977e-04
Validation prc-auc = 0.395278
Epoch 200
Validation prc-auc = 0.394254
Epoch 201
Validation prc-auc = 0.390871
Epoch 202
Validation prc-auc = 0.386568
Epoch 203
Validation prc-auc = 0.389439
Epoch 204
Loss = 8.5457e-02, PNorm = 56.3662, GNorm = 1.4072, lr_0 = 7.1362e-04
Validation prc-auc = 0.391218
Epoch 205
Validation prc-auc = 0.394774
Epoch 206
Validation prc-auc = 0.398724
Epoch 207
Validation prc-auc = 0.387998
Epoch 208
Validation prc-auc = 0.380104
Epoch 209
Loss = 1.4789e-02, PNorm = 56.4632, GNorm = 0.8150, lr_0 = 7.0752e-04
Validation prc-auc = 0.339644
Epoch 210
Validation prc-auc = 0.338233
Epoch 211
Validation prc-auc = 0.340146
Epoch 212
Validation prc-auc = 0.339081
Epoch 213
Validation prc-auc = 0.365185
Epoch 214
Loss = 3.2177e-02, PNorm = 56.5580, GNorm = 0.1782, lr_0 = 7.0147e-04
Validation prc-auc = 0.364557
Epoch 215
Validation prc-auc = 0.364515
Epoch 216
Validation prc-auc = 0.370773
Epoch 217
Validation prc-auc = 0.365448
Epoch 218
Validation prc-auc = 0.365285
Epoch 219
Loss = 1.2626e-02, PNorm = 56.6448, GNorm = 0.0746, lr_0 = 6.9548e-04
Validation prc-auc = 0.361882
Epoch 220
Validation prc-auc = 0.360671
Epoch 221
Validation prc-auc = 0.359375
Epoch 222
Validation prc-auc = 0.364376
Epoch 223
Validation prc-auc = 0.364741
Epoch 224
Loss = 4.5362e-02, PNorm = 56.7189, GNorm = 0.3777, lr_0 = 6.8953e-04
Validation prc-auc = 0.360433
Epoch 225
Validation prc-auc = 0.279159
Epoch 226
Validation prc-auc = 0.274040
Epoch 227
Validation prc-auc = 0.271625
Epoch 228
Validation prc-auc = 0.291712
Epoch 229
Loss = 5.8109e-03, PNorm = 56.7912, GNorm = 0.2462, lr_0 = 6.8364e-04
Validation prc-auc = 0.305174
Epoch 230
Validation prc-auc = 0.314534
Epoch 231
Validation prc-auc = 0.393962
Epoch 232
Validation prc-auc = 0.374825
Epoch 233
Validation prc-auc = 0.366024
Epoch 234
Loss = 1.9824e-02, PNorm = 56.8652, GNorm = 0.5445, lr_0 = 6.7779e-04
Validation prc-auc = 0.365847
Epoch 235
Validation prc-auc = 0.361362
Epoch 236
Validation prc-auc = 0.346708
Epoch 237
Validation prc-auc = 0.352868
Epoch 238
Validation prc-auc = 0.380088
Epoch 239
Loss = 1.3320e-02, PNorm = 56.9363, GNorm = 0.2686, lr_0 = 6.7200e-04
Validation prc-auc = 0.389075
Epoch 240
Validation prc-auc = 0.389763
Epoch 241
Validation prc-auc = 0.387668
Epoch 242
Validation prc-auc = 0.392767
Epoch 243
Validation prc-auc = 0.387606
Epoch 244
Loss = 3.5232e-02, PNorm = 57.0159, GNorm = 1.7899, lr_0 = 6.6625e-04
Validation prc-auc = 0.358077
Epoch 245
Validation prc-auc = 0.358228
Epoch 246
Validation prc-auc = 0.377618
Epoch 247
Validation prc-auc = 0.360073
Epoch 248
Validation prc-auc = 0.359113
Epoch 249
Loss = 3.4067e-02, PNorm = 57.1017, GNorm = 1.7413, lr_0 = 6.6056e-04
Validation prc-auc = 0.387459
Epoch 250
Validation prc-auc = 0.393242
Epoch 251
Validation prc-auc = 0.379790
Epoch 252
Validation prc-auc = 0.386605
Epoch 253
Validation prc-auc = 0.384025
Epoch 254
Loss = 2.3691e-02, PNorm = 57.1894, GNorm = 0.3111, lr_0 = 6.5491e-04
Validation prc-auc = 0.372912
Epoch 255
Validation prc-auc = 0.351162
Epoch 256
Validation prc-auc = 0.335514
Epoch 257
Validation prc-auc = 0.333987
Epoch 258
Validation prc-auc = 0.346735
Epoch 259
Loss = 1.3537e-02, PNorm = 57.2662, GNorm = 0.7238, lr_0 = 6.4931e-04
Validation prc-auc = 0.346507
Epoch 260
Validation prc-auc = 0.352365
Epoch 261
Validation prc-auc = 0.351864
Epoch 262
Validation prc-auc = 0.369051
Epoch 263
Validation prc-auc = 0.351585
Epoch 264
Loss = 8.8000e-03, PNorm = 57.3441, GNorm = 0.3268, lr_0 = 6.4376e-04
Validation prc-auc = 0.345221
Epoch 265
Validation prc-auc = 0.361833
Epoch 266
Validation prc-auc = 0.332870
Epoch 267
Validation prc-auc = 0.328966
Epoch 268
Validation prc-auc = 0.331089
Epoch 269
Loss = 1.7227e-02, PNorm = 57.4351, GNorm = 0.3576, lr_0 = 6.3826e-04
Validation prc-auc = 0.369674
Epoch 270
Validation prc-auc = 0.372952
Epoch 271
Validation prc-auc = 0.339289
Epoch 272
Validation prc-auc = 0.358156
Epoch 273
Validation prc-auc = 0.358385
Epoch 274
Loss = 3.8285e-02, PNorm = 57.5289, GNorm = 1.5240, lr_0 = 6.3280e-04
Validation prc-auc = 0.387081
Epoch 275
Validation prc-auc = 0.385723
Epoch 276
Validation prc-auc = 0.393008
Epoch 277
Validation prc-auc = 0.373999
Epoch 278
Validation prc-auc = 0.374110
Epoch 279
Loss = 1.6367e-02, PNorm = 57.6277, GNorm = 0.6390, lr_0 = 6.2739e-04
Validation prc-auc = 0.386744
Epoch 280
Validation prc-auc = 0.393117
Epoch 281
Validation prc-auc = 0.397642
Epoch 282
Validation prc-auc = 0.397639
Epoch 283
Validation prc-auc = 0.397107
Epoch 284
Loss = 1.7301e-02, PNorm = 57.7095, GNorm = 0.4783, lr_0 = 6.2203e-04
Validation prc-auc = 0.384401
Epoch 285
Validation prc-auc = 0.382169
Epoch 286
Validation prc-auc = 0.353719
Epoch 287
Validation prc-auc = 0.369218
Epoch 288
Validation prc-auc = 0.343868
Epoch 289
Loss = 9.6079e-03, PNorm = 57.7838, GNorm = 0.2827, lr_0 = 6.1671e-04
Validation prc-auc = 0.356989
Epoch 290
Validation prc-auc = 0.387897
Epoch 291
Validation prc-auc = 0.387971
Epoch 292
Validation prc-auc = 0.381045
Epoch 293
Validation prc-auc = 0.381627
Epoch 294
Loss = 5.0044e-02, PNorm = 57.8919, GNorm = 1.7038, lr_0 = 6.1144e-04
Validation prc-auc = 0.342043
Epoch 295
Validation prc-auc = 0.347980
Epoch 296
Validation prc-auc = 0.371067
Epoch 297
Validation prc-auc = 0.378731
Epoch 298
Validation prc-auc = 0.389926
Epoch 299
Loss = 4.2190e-02, PNorm = 58.0692, GNorm = 1.3914, lr_0 = 6.0621e-04
Validation prc-auc = 0.403020
Model 0 best validation prc-auc = 0.509115 on epoch 20
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.444906
Ensemble test prc-auc = 0.444906
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.539503
	Seed 1 ==> test prc-auc = 0.382433
	Seed 2 ==> test prc-auc = 0.481757
	Seed 3 ==> test prc-auc = 0.578567
	Seed 4 ==> test prc-auc = 0.547428
	Seed 5 ==> test prc-auc = 0.531904
	Seed 6 ==> test prc-auc = 0.557464
	Seed 7 ==> test prc-auc = 0.385413
	Seed 8 ==> test prc-auc = 0.534292
	Seed 9 ==> test prc-auc = 0.444906
Overall test prc-auc = 0.498367 +/- 0.067655
Elapsed time = 0:05:32
